The state-selective cross section data are useful for understanding and modeling the x-ray emission in celestial observations.In the present work,using the cold target recoil ion momentum spectroscopy,for the first ti...The state-selective cross section data are useful for understanding and modeling the x-ray emission in celestial observations.In the present work,using the cold target recoil ion momentum spectroscopy,for the first time we investigated the state-selective single electron capture processes for S^(q+)–He and H_(2)(q=11–15)collision systems at an impact energy of q×20 keV and obtained the relative state-selective cross sections.The results indicate that only a few principal quantum states of the projectile energy level are populated in a single electron capture process.In particular,the increase of the projectile charge state leads to the population of the states with higher principal quantum numbers.It is also shown that the experimental averaged n-shell populations are reproduced well by the over-barrier model.The database is openly available in Science Data Bank at 10.57760/sciencedb.j00113.00091.展开更多
In order to prepare a new material with long-term stable performance,low cost,easy construction,and ecological environmental protection,the influence of aeolian sand on the compressive and flexural strength as well as...In order to prepare a new material with long-term stable performance,low cost,easy construction,and ecological environmental protection,the influence of aeolian sand on the compressive and flexural strength as well as micro morphology and phase composition of magnesium oxychloride cement(MOC)was studied.The experimental results indicate that,with the increase of content of doping sand,the compressive strength and flexural strength of MOC decrease significantly.However,when the quality ratio of aeolian sand and light burned magnesia powder is 1:8,the performance meets the actual engineering needs.Namely,the compressive strength of MOC is not less than 18 MPa,and flexural strength is not less than 4 MPa.Meanwhile,within 12 months of age,the compressive strength and flexural strength are stable.There is no obvious change in phase composition,and its main phase is still 5·1·8 phase.Microscopic appearance changes from needle-like to gel-like shape.Based on engineering applications,it is found that when the novel sand-fixing material is used in the field for one year,its macroscopic feature is not damaged,compressive strength and flexural strength are also more stable,phase composition negligibly changes,and micro morphology has also been turned into be gellike shape.These further confirm the long-term stability and weather resistance of MOC doping aeolian sand,providing theoretical and technical support for the widely application of MOC in the field of sand fixation in the future.展开更多
The Northeast China cold vortex(NCCV)during late summer(from July to August)is identified and classified into three types in terms of its movement path using machine learning.The relationships of the three types of NC...The Northeast China cold vortex(NCCV)during late summer(from July to August)is identified and classified into three types in terms of its movement path using machine learning.The relationships of the three types of NCCV intensity with atmospheric circulations in late summer,the sea surface temperature(SST),and Arctic sea ice concentration(SIC)in the preceding months,are analyzed.The sensitivity tests by the Community Atmosphere Model version 5.3(CAM5.3)are used to verify the statistical results.The results show that the coordination pattern of East Asia-Pacific(EAP)and Lake Baikal high pressure forced by SST anomalies in the North Indian Ocean dipole mode(NIOD)during the preceding April and SIC anomalies in the Nansen Basin during the preceding June results in an intensity anomaly for the first type of NCCV.While the pattern of high pressure over the Urals and Okhotsk Sea and low pressure over Lake Baikal during late summer-which is forced by SST anomalies in the South Indian Ocean dipole mode(SIOD)in the preceding June and SIC anomalies in the Barents Sea in the preceding April-causes the intensity anomaly of the second type.The third type is atypical and is not analyzed in detail.Sensitivity tests,jointly forced by the SST and SIC in the preceding period,can well reproduce the observations.In contrast,the results forced separately by the SST and SIC are poor,indicating that the NCCV during late summer is likely influenced by the coordinated effects of both SST and SIC in the preceding months.展开更多
On the basis of the current theoretical understanding of boron-based hard superconductors under ambient conditions,numerous studies have been conducted with the aim of developing superconducting materials with favorab...On the basis of the current theoretical understanding of boron-based hard superconductors under ambient conditions,numerous studies have been conducted with the aim of developing superconducting materials with favorable mechanical properties using boron-rich compounds.In this paper,first-principles calculations reveal the existence of an unprecedented family of tetragonal pentaborides MB_(5)(M=Na,K,Rb,Ca,Sr,Ba,Sc,and Y),comprising B_(20)cages and centered metal atoms acting as stabilizers and electron donors to the boron sublattice.These compounds exhibit both superconductivity and high hardness,with the maximum superconducting transition temperature T_(c)of 18.6 K being achieved in RbB5 and the peak Vickers hardness Hv of 35.1 GPa being achieved in KB_(5)at 1 atm.The combination of these properties is particularly evident in KB_(5),RbB5,and BaB5,with Tc values of∼14.7,18.6,and 16.3 K and H_(v)values of∼35.1,32.4,and 33.8 GPa,respectively.The results presented here reveal that pentaborides can provide a framework for exploring and designing novel superconducting materials with favorable hardness at achievable pressures and even under ambient conditions.展开更多
Dioxin is a highly toxic and caustic substance,which widely existed in the atmosphere,soil and water with tiny particles.Dioxin pollution has become a major problem that concerns the survival of mankind,which must be ...Dioxin is a highly toxic and caustic substance,which widely existed in the atmosphere,soil and water with tiny particles.Dioxin pollution has become a major problem that concerns the survival of mankind,which must be strictly controlled.The bond length,bond angle,energy,dipole moment,orbital energy level distribution of dioxin under the external field are investigated using DFT(density functional theory)on basis set level of B3LYP/6-31G(d,p).The results indicate that with the increase of the electric field,the length of one Carbon-Oxygen bond increases while another Carbon-Oxygen bond decreases.The energy gradually decreases with the electric field,while the change of the dipole moment has an opposite trend.In the infrared spectra,the vibration frequency decreases with the electric field increasing and shows an obvious red shift.Moreover,the ultraviolet-visible absorption spectra under different electric fields are analyzed with TD-DFT(time-dependent density functional theory)method.The wavelength of the strongest absorption peak increases and occurs red shift with the increase of the electric field.All the above results can provide reference for further research on the properties of dioxin under different external electric field.展开更多
The angular distribution and polarization of the x-ray photoemission of highly charged helium-like ions is studied following the K-LL dielectronic recombination of initially hydrogen-like ions.Calculation is carried o...The angular distribution and polarization of the x-ray photoemission of highly charged helium-like ions is studied following the K-LL dielectronic recombination of initially hydrogen-like ions.Calculation is carried out within the framework of the density matrix theory combined with the multiconfiguration Dirac-Fock approach.Attention is paid to magnetic sublevel alignment in the resonant intermediate state and to its nonuniform radiative decay processes.It is shown that the Breit interaction between the incident and target electrons plays a significant role for the alignment of the resonant state and thus causes a substantial change in the x-ray emission characteristic,when compared to the incorporation of only the(non-relativistic)Coulomb interaction.The most prominent difference in alignment parameter is found in the 2s2p_(1/2) J=1 resonant state for a wide range of atomic numbers from 9 to 92.For this resonant state of helium-like ions,the Breit interaction becomes significant for ions with nuclear charge Z~30 already.展开更多
In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional Al N nanosheets are investigated by the first-principles method. Numerical results indicate that ...In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional Al N nanosheets are investigated by the first-principles method. Numerical results indicate that Zn and Cd substituting Al atom in Al N nanosheets introduce some holes into the 2p orbitals of the N atoms, and the holes mainly come from spindown 2p orbitals of the N atoms. The magnetic moment of 1.0 μBis produced by Zn/Cd doping Al N nanosheets, and the main component of the magnetic moment of the system is contributed by the partially filled 2p states of the N atoms around the dopant. In particular, when Zn/Cd substituting Al atoms, the magnetic coupling is found to be ferromagnetic. We attribute the hole-mediated p–d interaction to the created ferromagnetic coupling. More importantly, the result of formation energy indicates that Al atom is more inclined to be replaced by Zn atom rather than Cd. This finding is beneficial to developing the spin electronic devices.展开更多
The present paper chooses a dusty plasma as an example to numerically and analytically study the differences between two different methods of obtaining nonlinear Schrödinger equation(NLSE).The first method is to ...The present paper chooses a dusty plasma as an example to numerically and analytically study the differences between two different methods of obtaining nonlinear Schrödinger equation(NLSE).The first method is to derive a Korteweg–de Vries(KdV)-type equation and then derive the NLSE from the KdV-type equation,while the second one is to directly derive the NLSE from the original equation.It is found that the envelope waves from the two methods have different dispersion relations,different group velocities.The results indicate that two envelope wave solutions from two different methods are completely different.The results also show that the application scope of the envelope wave obtained from the second method is wider than that of the first one,though both methods are valuable in the range of their corresponding application scopes.It is suggested that,for other systems,both methods to derive NLSE may be correct,but their nonlinear wave solutions are different and their application scopes are also different.展开更多
The electron-impact single ionization cross section for W8+ion has been calculated using flexible atomic code,employing the level-to-level distorted-wave approximation.This calculations takes into account contribution...The electron-impact single ionization cross section for W8+ion has been calculated using flexible atomic code,employing the level-to-level distorted-wave approximation.This calculations takes into account contributions form both direct ionization(DI)and excitation autoionization(EA).However,the theoretical predictions,based solely on the ground state,tends to underestimate the experimental values.This discrepancy can be mitigated by incorporation contributions from excited states.We extended the theoretical analysis,including the contributions from the long-lived metastable states with lifetimes exceeding 1.5×10-5 s.We employed two statistical models to predict the fraction of ground state ions in the parent ion beam.Assuming a 79%fraction of parent ions in ground configuration,the experiment measurements align with the predictions.Furthermore we derived the theoretical cross-section for the ground state as correlated plasma rate coefficients,and compared it with existing data.Despite the uncertainty in our calculations,our results are still acceptable.展开更多
Although the internal electric field(IEF)of photocatalysts is acknowledged as a potent driving force for photocharge separation,modulating the IEF intensity to achieve enhanced photocatalytic performances remains a ch...Although the internal electric field(IEF)of photocatalysts is acknowledged as a potent driving force for photocharge separation,modulating the IEF intensity to achieve enhanced photocatalytic performances remains a challenge.Herein,cuprous sulfide nanosheets with different Cu vacancy concentration were employed to study IEF modulation and corresponding direct charge transfer.Among the samples,Cu_(1.8)S nanosheets possessed intensified IEF intensity compared with those of Cu_(2)S and Cu_(1.95)S nanosheets,suggesting that an enhanced IEF intensity could be achieved by introducing more Cu vacancies.This intensified IEF of Cu_(1.8)S nanosheets induced numerous photogenerated electrons to migrate to its surface,and the dissociative electrons were then captured by Cu vacancies,resulting in efficient charge separation spatially.In addition,the Cu vacancies on Cu_(1.8)S nanosheets accumulated electrons as active sites to lower the energy barrier of rate-determining step of CO_(2)photoreduction,leading to the selective conversion of CO_(2)to CO.Herein,the manipulation of IEF intensity through Cu vacancy concentration regulation of cuprous sulfide photocatalysts for efficient charge separation has been discussed,providing a scientific strategy to rationally improve photocata lytic performances for solar energy conversion.展开更多
A detailed study of the M_3N_4(M = Si,Ge,Sn) nitrides in their tetragonal,monoclinic and orthorhombic phases has been performed with the plane-wave pseudo-potential method combined with the quasi-harmonic approximatio...A detailed study of the M_3N_4(M = Si,Ge,Sn) nitrides in their tetragonal,monoclinic and orthorhombic phases has been performed with the plane-wave pseudo-potential method combined with the quasi-harmonic approximation,including the phononic effects.We rationalize the main puzzle,i.e.,the fundamental properties of these phases are unclear,by calculating the crystal structures,density of states,and optical properties.The direct band gaps of t-Ge_3N_4,m-Si_3N_4,and o-Ge_3N_4 benefit the opto-electrical properties,t-,m-,and o-Si_3N_4 can be used as refractive materials while m-M_3N_4(M = Si,Ge,Sn) are optically transparent in the visible light region.Our results improve the understanding of the detailed electronic structures of all compounds,as well as the influences of electronic structure on their stabilities.Furthermore,we find that thermodynamic quantities are sensitive to structures and,therefore,depend on various temperature and pressure conditions.展开更多
We calculated the structural, elastic, and electronic properties of alkali metal Na atoms doped type-I silicon–clathrate compound(Na8Si46) under pressure using first-principles methods. The obtained dependencies of b...We calculated the structural, elastic, and electronic properties of alkali metal Na atoms doped type-I silicon–clathrate compound(Na8Si46) under pressure using first-principles methods. The obtained dependencies of bond lengths and bond angles on pressure show heterogeneous behaviors which may bring out a structural transition. By using the elastic stability criteria from the calculated elastic constants, we confirm that the Na8Si46 is elastically unstable under high pressure. Some of the mechanical and thermal quantities include bulk modulus, shear modulus,Young's modulus, Debye temperature,sound velocity, melting point, and hardness, which are also derived from the elastic constants. The calculated total and partial electron densities of states of Na8Si46 indicate a weak interaction between the encapsulated Na atoms and the silicon framework. Moreover, the effect of pressure on its electronic structure is also investigated, which suggests that pressure is not a good choice to enhance the thermoelectricity performance of Na8Si46.展开更多
Electronic structures and optical properties of single-layer In1-xGaxN are studied by employ-ing Heyd-Scuseria-Ernzerh(HSE)method based on the first-principles.The band structure and density of states(DOS)of single-la...Electronic structures and optical properties of single-layer In1-xGaxN are studied by employ-ing Heyd-Scuseria-Ernzerh(HSE)method based on the first-principles.The band structure and density of states(DOS)of single-layer In1-xGaxN are calculated,and the band gap ranges from 1.8 eV to 3.8 eV as the ratio x changes,illustrating the potential for the tun-ability of band gap values via Ga doped.We also have investigated optical properties of single-layer In1-xGaxN such as dielectric function,refractive index and absorption coeficient,the main peak of dielectric function spectrum and the absorption edge are found to have a remarkable blue-shift as the concentration of Ga increases.Furthermore,the optical properties of single-layer In1-xGaxN are analyzed based on the band structures and DOS analysis.Such unique optical properties have profound application in nanoelectronics and optical devices.展开更多
The systematic trends and effect introduced by Zr and C co-doping to TiO2 of electronic structure and optical properties of anatase TiO2 have been calculated by the plane-wave ultra-soft pseudopotential density functi...The systematic trends and effect introduced by Zr and C co-doping to TiO2 of electronic structure and optical properties of anatase TiO2 have been calculated by the plane-wave ultra-soft pseudopotential density functional theory (DFT) method within the generalized gradient approximation (GGA) for the exchange-correlation potential. Through the current calculations, the density of states (DOS), energy band structure and optical absorption coefficients have been obtained for TiO2 and compared with the doped TiO2, and the influence of electronic structure and optical properties caused by Zr and C co-doping has been presented qualitatively together. The results revealed that the energy band gap has been decreased owing to the doped Zr and C, whereas the optical absorption coefficients have been increased in the region of 400～800 nm and a red shift of absorption band can be found. Accordingly, photo catalytic activity of TiO2 has been enhanced. The current calculations are in good agreement with the experimental data.展开更多
The geometries, electronic structures and related properties of Si m N 8 m (0 < m < 8) clusters are studied using density functional theory (DFT) with hybrid functional B3LYP. The calculated results reveal sever...The geometries, electronic structures and related properties of Si m N 8 m (0 < m < 8) clusters are studied using density functional theory (DFT) with hybrid functional B3LYP. The calculated results reveal several trends. For any stoichiometric clusters, the lowest energy isomers with an alteration of N and Si atoms are favourable in energy if the numbers of Si and N atoms are large enough to form . . . Si–N–Si–N. . . alternative chains. The bond lengths of single Si–N bonds are very close to the corresponding values of the bulk and other Si–N clusters. The geometries for N-rich and Si 4 N 4 clusters are planar structures, but three-dimensional structures are favourable in energy for Si-rich clusters. With the increase of m, the isotropic polarizability and average polarizability increase, the total binding energies generally decrease, the HOMO-LUMO gap and vertical ionization potential oscillate with increasing number of valence electrons, and their values with even valence electrons are larger than those with odd valence electrons. The atomic charges, IR and Raman properties are also reported.展开更多
Using the particle swarm optimization algorithm on structural search methods, we focus our crystal structures search on boron-rich alkali metal compounds of MB_(12)(M = Be, Mg, Ca, Sr) with simulation cell sizes of 1...Using the particle swarm optimization algorithm on structural search methods, we focus our crystal structures search on boron-rich alkali metal compounds of MB_(12)(M = Be, Mg, Ca, Sr) with simulation cell sizes of 1–2 formula units(f.u.)at 0 GPa. The structure, electronic, and mechanical properties of MB_(12) are obtained from the density functional theory using the plane-wave pseudopotential method within the generalized gradient approximations. The formation enthalpies of MB_(12) regarding to solid metal M and solid alpha-boron suggested the predicted structures can be synthesized except for BeB12. The calculated band structures show MB_(12)(M = Be, Mg, Ca, Sr) are all indirect semiconductors. All the calculated elastic constants of MB_(12) satisfy the the mechanical stable conditions. The mechanical parameters(i.e., bulk modulus,shear modulus, and Young’s modulus) are derived using the Voigt–Reuss–Hill method. The G/B ratios indicated that the MB_(12) should exhibit brittle behavior. In addition, the hardness, Debye temperature, universal anisotropic index, and the percentage of anisotropy in compression and shear are also discussed in detail. We hope our results can inspire further experimental study on these boron-rich alkali-metal compounds.展开更多
Hydrogen,regarded as a promising energy carrier to alleviate the current energy crisis,can be generated from hydrogen evolution reaction(HER),whereas its efficiency is impeded by the activity of catalysts.Herein,effec...Hydrogen,regarded as a promising energy carrier to alleviate the current energy crisis,can be generated from hydrogen evolution reaction(HER),whereas its efficiency is impeded by the activity of catalysts.Herein,effective strategies,such as strain and interfacial engineering,are imposed to tune the catalysis performance of novel two-dimensional(2D)phosphorus carbide(PC)layers using first-principle calculations.The findings show that P site in pristine monolayer PC(ML-PC)exhibits higher HER performance than C site.Intriguingly,constructing bilayer PC sheet(BL-PC)can change the coordinate configuration of P atom to form 3-coordination-P atom(3-co-P)and 4-coordination-P atom(4-co-P),and the original activity of 3-co-P site is higher than the 4-co-P site.When an external compressive strain is applied,the activity of the 4-co-P site is enhanced whereas the external strain can barely affect that of 3-co-P site.Interestingly,the graphene substrate enhances the overall activity of the BL-PC because the graphene substrate optimizes the?GH*value of 4-co-P site,although it can barely affect the HER activity of 3-co-P site and ML-PC.The desirable properties render 2 D PC-based material promising candidates for HER catalysts and shed light on the wide utilization in electrocatalysis.展开更多
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0402400)the National Natural Science Foundation of China(Grant Nos.11974358 and 11934004)+1 种基金the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB34020000)the Heavy Ion Research Facility in Lanzhou(HIRFL).
文摘The state-selective cross section data are useful for understanding and modeling the x-ray emission in celestial observations.In the present work,using the cold target recoil ion momentum spectroscopy,for the first time we investigated the state-selective single electron capture processes for S^(q+)–He and H_(2)(q=11–15)collision systems at an impact energy of q×20 keV and obtained the relative state-selective cross sections.The results indicate that only a few principal quantum states of the projectile energy level are populated in a single electron capture process.In particular,the increase of the projectile charge state leads to the population of the states with higher principal quantum numbers.It is also shown that the experimental averaged n-shell populations are reproduced well by the over-barrier model.The database is openly available in Science Data Bank at 10.57760/sciencedb.j00113.00091.
基金Funded by the Applied Basic Research in Qinghai Province(No.2021-ZJ-737)the Excellent Demonstration Courses for Graduate Students of Qinghai Minzu University(No.JK-2022-09)the Top Talents of‘Kunlun Talents High-end Innovation and Entrepreneurship Talents’of Qinghai Province。
文摘In order to prepare a new material with long-term stable performance,low cost,easy construction,and ecological environmental protection,the influence of aeolian sand on the compressive and flexural strength as well as micro morphology and phase composition of magnesium oxychloride cement(MOC)was studied.The experimental results indicate that,with the increase of content of doping sand,the compressive strength and flexural strength of MOC decrease significantly.However,when the quality ratio of aeolian sand and light burned magnesia powder is 1:8,the performance meets the actual engineering needs.Namely,the compressive strength of MOC is not less than 18 MPa,and flexural strength is not less than 4 MPa.Meanwhile,within 12 months of age,the compressive strength and flexural strength are stable.There is no obvious change in phase composition,and its main phase is still 5·1·8 phase.Microscopic appearance changes from needle-like to gel-like shape.Based on engineering applications,it is found that when the novel sand-fixing material is used in the field for one year,its macroscopic feature is not damaged,compressive strength and flexural strength are also more stable,phase composition negligibly changes,and micro morphology has also been turned into be gellike shape.These further confirm the long-term stability and weather resistance of MOC doping aeolian sand,providing theoretical and technical support for the widely application of MOC in the field of sand fixation in the future.
基金jointly supported by the National Natural Science Foundation of China (Grant No. 42005037)Special Project of Innovative Development, CMA (CXFZ2021J022, CXFZ2022J008, and CXFZ2021J028)+1 种基金Liaoning Provincial Natural Science Foundation Project (Ph.D. Start-up Research Fund 2019-BS214)Research Project of the Institute of Atmospheric Environment, CMA (2021SYIAEKFMS08, 2020SYIAE08 and 2021SYIAEKFMS09)
文摘The Northeast China cold vortex(NCCV)during late summer(from July to August)is identified and classified into three types in terms of its movement path using machine learning.The relationships of the three types of NCCV intensity with atmospheric circulations in late summer,the sea surface temperature(SST),and Arctic sea ice concentration(SIC)in the preceding months,are analyzed.The sensitivity tests by the Community Atmosphere Model version 5.3(CAM5.3)are used to verify the statistical results.The results show that the coordination pattern of East Asia-Pacific(EAP)and Lake Baikal high pressure forced by SST anomalies in the North Indian Ocean dipole mode(NIOD)during the preceding April and SIC anomalies in the Nansen Basin during the preceding June results in an intensity anomaly for the first type of NCCV.While the pattern of high pressure over the Urals and Okhotsk Sea and low pressure over Lake Baikal during late summer-which is forced by SST anomalies in the South Indian Ocean dipole mode(SIOD)in the preceding June and SIC anomalies in the Barents Sea in the preceding April-causes the intensity anomaly of the second type.The third type is atypical and is not analyzed in detail.Sensitivity tests,jointly forced by the SST and SIC in the preceding period,can well reproduce the observations.In contrast,the results forced separately by the SST and SIC are poor,indicating that the NCCV during late summer is likely influenced by the coordinated effects of both SST and SIC in the preceding months.
基金supported by the National Natural Science Foundation of China(Grant Nos.12104127 and 22131006)the Doctoral Starting Up Foundation of Hebei Normal University for Nationalities(Grant No.DR2020001)+1 种基金the Clean Energy(Carbon Peaking and Carbon Neutrality)Industry Research Institute of Chengde(Grant No.202205B090)the Natural Science Foundation of Shandong Province(Grant No.ZR2020QA060)。
文摘On the basis of the current theoretical understanding of boron-based hard superconductors under ambient conditions,numerous studies have been conducted with the aim of developing superconducting materials with favorable mechanical properties using boron-rich compounds.In this paper,first-principles calculations reveal the existence of an unprecedented family of tetragonal pentaborides MB_(5)(M=Na,K,Rb,Ca,Sr,Ba,Sc,and Y),comprising B_(20)cages and centered metal atoms acting as stabilizers and electron donors to the boron sublattice.These compounds exhibit both superconductivity and high hardness,with the maximum superconducting transition temperature T_(c)of 18.6 K being achieved in RbB5 and the peak Vickers hardness Hv of 35.1 GPa being achieved in KB_(5)at 1 atm.The combination of these properties is particularly evident in KB_(5),RbB5,and BaB5,with Tc values of∼14.7,18.6,and 16.3 K and H_(v)values of∼35.1,32.4,and 33.8 GPa,respectively.The results presented here reveal that pentaborides can provide a framework for exploring and designing novel superconducting materials with favorable hardness at achievable pressures and even under ambient conditions.
基金The project is supported by Natural Science Foundation of Xinjiang(No.2017D01B36).
文摘Dioxin is a highly toxic and caustic substance,which widely existed in the atmosphere,soil and water with tiny particles.Dioxin pollution has become a major problem that concerns the survival of mankind,which must be strictly controlled.The bond length,bond angle,energy,dipole moment,orbital energy level distribution of dioxin under the external field are investigated using DFT(density functional theory)on basis set level of B3LYP/6-31G(d,p).The results indicate that with the increase of the electric field,the length of one Carbon-Oxygen bond increases while another Carbon-Oxygen bond decreases.The energy gradually decreases with the electric field,while the change of the dipole moment has an opposite trend.In the infrared spectra,the vibration frequency decreases with the electric field increasing and shows an obvious red shift.Moreover,the ultraviolet-visible absorption spectra under different electric fields are analyzed with TD-DFT(time-dependent density functional theory)method.The wavelength of the strongest absorption peak increases and occurs red shift with the increase of the electric field.All the above results can provide reference for further research on the properties of dioxin under different external electric field.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11274254,91126007,10964010,11264033,and 11147018.
文摘The angular distribution and polarization of the x-ray photoemission of highly charged helium-like ions is studied following the K-LL dielectronic recombination of initially hydrogen-like ions.Calculation is carried out within the framework of the density matrix theory combined with the multiconfiguration Dirac-Fock approach.Attention is paid to magnetic sublevel alignment in the resonant intermediate state and to its nonuniform radiative decay processes.It is shown that the Breit interaction between the incident and target electrons plays a significant role for the alignment of the resonant state and thus causes a substantial change in the x-ray emission characteristic,when compared to the incorporation of only the(non-relativistic)Coulomb interaction.The most prominent difference in alignment parameter is found in the 2s2p_(1/2) J=1 resonant state for a wide range of atomic numbers from 9 to 92.For this resonant state of helium-like ions,the Breit interaction becomes significant for ions with nuclear charge Z~30 already.
基金Project supported by the National Fundamental Fund of Personnel Training,China(Grant No.J1103210)
文摘In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional Al N nanosheets are investigated by the first-principles method. Numerical results indicate that Zn and Cd substituting Al atom in Al N nanosheets introduce some holes into the 2p orbitals of the N atoms, and the holes mainly come from spindown 2p orbitals of the N atoms. The magnetic moment of 1.0 μBis produced by Zn/Cd doping Al N nanosheets, and the main component of the magnetic moment of the system is contributed by the partially filled 2p states of the N atoms around the dopant. In particular, when Zn/Cd substituting Al atoms, the magnetic coupling is found to be ferromagnetic. We attribute the hole-mediated p–d interaction to the created ferromagnetic coupling. More importantly, the result of formation energy indicates that Al atom is more inclined to be replaced by Zn atom rather than Cd. This finding is beneficial to developing the spin electronic devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10434100 and 10774122, the Foundation of China/Ireland Science and Technology Collaboration Research under Grant No CI-2004-07, the Specialized Research Fund for the Doctoral Programme of Higher Education of China under Grant No 20070736001, and the Foundation of Northwest Normal University under Grant No NWNU-KJCXGC-03-21.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11965019 and 42004131)the Foundation of Gansu Educational Committee(Grant No.2022QB-178).
文摘The present paper chooses a dusty plasma as an example to numerically and analytically study the differences between two different methods of obtaining nonlinear Schrödinger equation(NLSE).The first method is to derive a Korteweg–de Vries(KdV)-type equation and then derive the NLSE from the KdV-type equation,while the second one is to directly derive the NLSE from the original equation.It is found that the envelope waves from the two methods have different dispersion relations,different group velocities.The results indicate that two envelope wave solutions from two different methods are completely different.The results also show that the application scope of the envelope wave obtained from the second method is wider than that of the first one,though both methods are valuable in the range of their corresponding application scopes.It is suggested that,for other systems,both methods to derive NLSE may be correct,but their nonlinear wave solutions are different and their application scopes are also different.
基金Project supported by the National Natural Science Foundation of China(Grant No.12364034)the National Key Research and Development Program of China(Grant No.2022YFA1602501)the Science and Technology Project of Gansu Province,China(Grant No.23YFFA0074).
文摘The electron-impact single ionization cross section for W8+ion has been calculated using flexible atomic code,employing the level-to-level distorted-wave approximation.This calculations takes into account contributions form both direct ionization(DI)and excitation autoionization(EA).However,the theoretical predictions,based solely on the ground state,tends to underestimate the experimental values.This discrepancy can be mitigated by incorporation contributions from excited states.We extended the theoretical analysis,including the contributions from the long-lived metastable states with lifetimes exceeding 1.5×10-5 s.We employed two statistical models to predict the fraction of ground state ions in the parent ion beam.Assuming a 79%fraction of parent ions in ground configuration,the experiment measurements align with the predictions.Furthermore we derived the theoretical cross-section for the ground state as correlated plasma rate coefficients,and compared it with existing data.Despite the uncertainty in our calculations,our results are still acceptable.
基金supported by the National Natural Science Foundation of China(52200123)the Open Project of Key Laboratory of Green Chemical Engineering Process of Ministry of Education(GCP2022007)the Scientific Research and Innovation Team Program of Sichuan University of Science and Engineering(SUSE652A014)。
文摘Although the internal electric field(IEF)of photocatalysts is acknowledged as a potent driving force for photocharge separation,modulating the IEF intensity to achieve enhanced photocatalytic performances remains a challenge.Herein,cuprous sulfide nanosheets with different Cu vacancy concentration were employed to study IEF modulation and corresponding direct charge transfer.Among the samples,Cu_(1.8)S nanosheets possessed intensified IEF intensity compared with those of Cu_(2)S and Cu_(1.95)S nanosheets,suggesting that an enhanced IEF intensity could be achieved by introducing more Cu vacancies.This intensified IEF of Cu_(1.8)S nanosheets induced numerous photogenerated electrons to migrate to its surface,and the dissociative electrons were then captured by Cu vacancies,resulting in efficient charge separation spatially.In addition,the Cu vacancies on Cu_(1.8)S nanosheets accumulated electrons as active sites to lower the energy barrier of rate-determining step of CO_(2)photoreduction,leading to the selective conversion of CO_(2)to CO.Herein,the manipulation of IEF intensity through Cu vacancy concentration regulation of cuprous sulfide photocatalysts for efficient charge separation has been discussed,providing a scientific strategy to rationally improve photocata lytic performances for solar energy conversion.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61475132 and 61501392)
文摘A detailed study of the M_3N_4(M = Si,Ge,Sn) nitrides in their tetragonal,monoclinic and orthorhombic phases has been performed with the plane-wave pseudo-potential method combined with the quasi-harmonic approximation,including the phononic effects.We rationalize the main puzzle,i.e.,the fundamental properties of these phases are unclear,by calculating the crystal structures,density of states,and optical properties.The direct band gaps of t-Ge_3N_4,m-Si_3N_4,and o-Ge_3N_4 benefit the opto-electrical properties,t-,m-,and o-Si_3N_4 can be used as refractive materials while m-M_3N_4(M = Si,Ge,Sn) are optically transparent in the visible light region.Our results improve the understanding of the detailed electronic structures of all compounds,as well as the influences of electronic structure on their stabilities.Furthermore,we find that thermodynamic quantities are sensitive to structures and,therefore,depend on various temperature and pressure conditions.
基金Project supported by National Natural Science Foundation of China(Grant Nos.11347134 and 11304254)the Doctor Foundation of Southwest University of Science and Technology,China(Grant No.13zx7125)
文摘We calculated the structural, elastic, and electronic properties of alkali metal Na atoms doped type-I silicon–clathrate compound(Na8Si46) under pressure using first-principles methods. The obtained dependencies of bond lengths and bond angles on pressure show heterogeneous behaviors which may bring out a structural transition. By using the elastic stability criteria from the calculated elastic constants, we confirm that the Na8Si46 is elastically unstable under high pressure. Some of the mechanical and thermal quantities include bulk modulus, shear modulus,Young's modulus, Debye temperature,sound velocity, melting point, and hardness, which are also derived from the elastic constants. The calculated total and partial electron densities of states of Na8Si46 indicate a weak interaction between the encapsulated Na atoms and the silicon framework. Moreover, the effect of pressure on its electronic structure is also investigated, which suggests that pressure is not a good choice to enhance the thermoelectricity performance of Na8Si46.
基金supported by the National Natural Science Foundation of China (No.11404230)Foundation of Science and Technology Bureau of Sichuan Province (No.2013JY0085)
文摘Electronic structures and optical properties of single-layer In1-xGaxN are studied by employ-ing Heyd-Scuseria-Ernzerh(HSE)method based on the first-principles.The band structure and density of states(DOS)of single-layer In1-xGaxN are calculated,and the band gap ranges from 1.8 eV to 3.8 eV as the ratio x changes,illustrating the potential for the tun-ability of band gap values via Ga doped.We also have investigated optical properties of single-layer In1-xGaxN such as dielectric function,refractive index and absorption coeficient,the main peak of dielectric function spectrum and the absorption edge are found to have a remarkable blue-shift as the concentration of Ga increases.Furthermore,the optical properties of single-layer In1-xGaxN are analyzed based on the band structures and DOS analysis.Such unique optical properties have profound application in nanoelectronics and optical devices.
基金supported by the National Natural Science Foundation of China (No. 60937003)
文摘The systematic trends and effect introduced by Zr and C co-doping to TiO2 of electronic structure and optical properties of anatase TiO2 have been calculated by the plane-wave ultra-soft pseudopotential density functional theory (DFT) method within the generalized gradient approximation (GGA) for the exchange-correlation potential. Through the current calculations, the density of states (DOS), energy band structure and optical absorption coefficients have been obtained for TiO2 and compared with the doped TiO2, and the influence of electronic structure and optical properties caused by Zr and C co-doping has been presented qualitatively together. The results revealed that the energy band gap has been decreased owing to the doped Zr and C, whereas the optical absorption coefficients have been increased in the region of 400～800 nm and a red shift of absorption band can be found. Accordingly, photo catalytic activity of TiO2 has been enhanced. The current calculations are in good agreement with the experimental data.
基金ACKNOWLEDGMENTS This work was supported by the NationM NaturM Science Foundation of China （No. 10647006）, the Prominent Youth Foundation （No.Q200704） and the Scientific Developmental Foundation of Lanzhou University of Technology. Cai-rong Zhang would like to thank Professor Wan-zhen Liang （USTC）, and the Gansu Supercomputer Center is also appreciated.
基金supported by the National Natural Science Foundation of China (Grant Nos 10647006 and 10547007)the Natural Science Foundation of Gansu Province of China (Grant No 3ZS042-B25-023)the Prominent Youth Foundation (Grant No Q200704) of LUT and the Scientific Developmental Foundation of LUT
文摘The geometries, electronic structures and related properties of Si m N 8 m (0 < m < 8) clusters are studied using density functional theory (DFT) with hybrid functional B3LYP. The calculated results reveal several trends. For any stoichiometric clusters, the lowest energy isomers with an alteration of N and Si atoms are favourable in energy if the numbers of Si and N atoms are large enough to form . . . Si–N–Si–N. . . alternative chains. The bond lengths of single Si–N bonds are very close to the corresponding values of the bulk and other Si–N clusters. The geometries for N-rich and Si 4 N 4 clusters are planar structures, but three-dimensional structures are favourable in energy for Si-rich clusters. With the increase of m, the isotropic polarizability and average polarizability increase, the total binding energies generally decrease, the HOMO-LUMO gap and vertical ionization potential oscillate with increasing number of valence electrons, and their values with even valence electrons are larger than those with odd valence electrons. The atomic charges, IR and Raman properties are also reported.
基金Projected supported by the National Natural Science Foundation of China(Grant Nos.U1904179,U1904178,and 51501093)the Key Science Fund of Educational Department of Henan Province,China(Grant Nos.19A140013 and 20B140010)the Science Technology Innovation Talents Fund in Universities of Henan Province,China(Grant No.19HASTIT019)。
文摘Using the particle swarm optimization algorithm on structural search methods, we focus our crystal structures search on boron-rich alkali metal compounds of MB_(12)(M = Be, Mg, Ca, Sr) with simulation cell sizes of 1–2 formula units(f.u.)at 0 GPa. The structure, electronic, and mechanical properties of MB_(12) are obtained from the density functional theory using the plane-wave pseudopotential method within the generalized gradient approximations. The formation enthalpies of MB_(12) regarding to solid metal M and solid alpha-boron suggested the predicted structures can be synthesized except for BeB12. The calculated band structures show MB_(12)(M = Be, Mg, Ca, Sr) are all indirect semiconductors. All the calculated elastic constants of MB_(12) satisfy the the mechanical stable conditions. The mechanical parameters(i.e., bulk modulus,shear modulus, and Young’s modulus) are derived using the Voigt–Reuss–Hill method. The G/B ratios indicated that the MB_(12) should exhibit brittle behavior. In addition, the hardness, Debye temperature, universal anisotropic index, and the percentage of anisotropy in compression and shear are also discussed in detail. We hope our results can inspire further experimental study on these boron-rich alkali-metal compounds.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51772085 and U1830138)。
文摘Hydrogen,regarded as a promising energy carrier to alleviate the current energy crisis,can be generated from hydrogen evolution reaction(HER),whereas its efficiency is impeded by the activity of catalysts.Herein,effective strategies,such as strain and interfacial engineering,are imposed to tune the catalysis performance of novel two-dimensional(2D)phosphorus carbide(PC)layers using first-principle calculations.The findings show that P site in pristine monolayer PC(ML-PC)exhibits higher HER performance than C site.Intriguingly,constructing bilayer PC sheet(BL-PC)can change the coordinate configuration of P atom to form 3-coordination-P atom(3-co-P)and 4-coordination-P atom(4-co-P),and the original activity of 3-co-P site is higher than the 4-co-P site.When an external compressive strain is applied,the activity of the 4-co-P site is enhanced whereas the external strain can barely affect that of 3-co-P site.Interestingly,the graphene substrate enhances the overall activity of the BL-PC because the graphene substrate optimizes the?GH*value of 4-co-P site,although it can barely affect the HER activity of 3-co-P site and ML-PC.The desirable properties render 2 D PC-based material promising candidates for HER catalysts and shed light on the wide utilization in electrocatalysis.
