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GaN/metal/Si heterostructure fabricated by metal bonding and laser lift-off 被引量:1
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作者 张小英 阮育娇 +1 位作者 陈松岩 李成 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2009年第12期5-8,共4页
A process methodology has been adopted to transfer GaN thin films grown on sapphire substrates to Si substrates using metal bonding and laser lift-off techniques. After bonding, a single KrF (248 nm) excimer laser p... A process methodology has been adopted to transfer GaN thin films grown on sapphire substrates to Si substrates using metal bonding and laser lift-off techniques. After bonding, a single KrF (248 nm) excimer laser pulse was directed through the transparent sapphire substrates followed by low-temperature heat treatment to remove the substrates. The influence of bonding temperature and energy density of the excimer laser on the structure and optical properties of GaN films were investigated systemically. Atomic force microscopy, X-ray diffraction and photoluminescence measurements showed that (1) the quality of the GaN film was higher at a lower bonding temperature and lower energy density; (2) the threshold of the energy density of the excimer laser lift-off GaN was 300 mJ/cm^2. The root-mean-square roughness of the transferred GaN surface was about 50 nm at a bonding temperature of 400 ℃. 展开更多
关键词 GaN films SILICON metal bonding laser lift-off atomic force microscopy X-ray diffraction
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Atomically Precise Insights into Metal–Metal Bonds Using Comparable Endo-Units of Sc_(2) and Sc_(2)C_(2)
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作者 Yang-Rong Yao Xiang-Mei Shi +4 位作者 Shan-Yu Zheng Zuo-Chang Chen Su-Yuan Xie Rong-Bin Huang Lan-Sun Zheng 《CCS Chemistry》 CAS 2021年第12期294-302,共9页
The precise identification of metal-metal bonds is critical to fully understanding the nature of metal-metal bonding but remains a fundamental challenge.Herein,we show the essence of Sc-Sc bonds with a metal-metal dis... The precise identification of metal-metal bonds is critical to fully understanding the nature of metal-metal bonding but remains a fundamental challenge.Herein,we show the essence of Sc-Sc bonds with a metal-metal distance of 3.36 Å in a C_(3v)(8)-C_(82) fullerene cage using crystallography. 展开更多
关键词 endohedral fullerenes metalmetal bond X-ray single-crystal diffraction metal carbide SCANDIUM
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Metal-ceramic Bond Mechanism of the Co-Cr Alloy Denture with Original Rough Surface Produced by Selective Laser Melting 被引量:7
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作者 ZHANG Sheng LI Yong +3 位作者 HAO Liang XU Tian WEI Qingsong SHI Yusheng 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2014年第1期69-78,共10页
The porcelain fracture caused by low metal-ceramic bond strength is a critical issue in porcelain fused to metal(PFM) restorations. Surface roughening methods, such as sand blasting, acid etching and alkaline degrea... The porcelain fracture caused by low metal-ceramic bond strength is a critical issue in porcelain fused to metal(PFM) restorations. Surface roughening methods, such as sand blasting, acid etching and alkaline degreasing for the metal matrix are used to increase bond strength. However, the metal matrix of PFM processed by selective laser melting(SLM) has natural rough surface. To explore the effect of the original roughness on metal-ceramic bond strength, two groups of specimen are fabricated by SLM. One group of specimen surface is polished smooth while another group remains the original rough surface. The dental porcelain is fused to the specimens' surfaces according to the ISO 9693:1999 standard. To gain the bond strength, a three-point bending test is carried out and X ray energy spectrum analysis(EDS), scanning electron microscope(SEM) are used to show fracture mode. The results show that the mean bond strength is 116.5 16 MPa of the group with rough surface(Ra= 17.2), and the fracture mode is cohesive. However, when the surface is smooth (Ra =3.8), the mean bond strength is 74.5 MPa _+ 5 MPa and the fracture mode is mixed. The original surface with prominent structures formed by the partly melted powder particles, not only increases surface roughness but also significantly improves the bond strength by forming strong mechanical lock effect. Statistical analysis (Student's t-test) demonstrates a significant difference (p〈0.05) of the mean value of bond strength between the two groups. The experiments indicate the natural rough surface can enhance the metal-ceramic bond strength to over four times the minimum value (25 MPa) of the ISO 9693:1999 standard. It is found that the natural rough surface of SLM-made PFM can eliminate the porcelain collapse defect produced by traditional casting method in PFM restorations. 展开更多
关键词 selective laser melting(SLM) Co-Cr alloy metal-ceramic bond strength
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JOINING MECHANISM OF FIELD-ASSISTED BONDING OF ELECTROLYTE GLASS TO METALS 被引量:2
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作者 Meng Qingsen Xue Jin 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2003年第1期72-74,共3页
Investigations of technological characteristics and bonding mechanism of field-assisted bonding are done, which are for bonding of electrolytes (Pyrex glass) to monocrystal silicon and aluminum. The features of micros... Investigations of technological characteristics and bonding mechanism of field-assisted bonding are done, which are for bonding of electrolytes (Pyrex glass) to monocrystal silicon and aluminum. The features of microstructure and the distribution of the diffused elements in the bonding interface area are studied by means of SEM, EDX and XRD, and the influence of the technological factors on the bonding process is also studied. The model of 'metal-oxides-glass' of bonding structure and ions diffusion and bonding in the condition of electrical field-assisted are indicated. 展开更多
关键词 Glass metal Field-assisted bonding Transitional area
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Synthesis of Novel Polymer-Bonded Water-Soluble Metal Porphyrins
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《Wuhan University Journal of Natural Sciences》 CAS 1999年第3期375-376,共2页
The reaction of 5, 10, 15, 20-tetra-(4-pyridyl) porphyrin 1 with triruthenium dodecacarbonyl [Ru3(CO)12], zinc(II) acetate, copper(II) acetate, cobalt(II) acetate afforded complexes 2a?2d respectively. Treatment of 2a... The reaction of 5, 10, 15, 20-tetra-(4-pyridyl) porphyrin 1 with triruthenium dodecacarbonyl [Ru3(CO)12], zinc(II) acetate, copper(II) acetate, cobalt(II) acetate afforded complexes 2a?2d respectively. Treatment of 2a?2d with Merrifield’s peptide resin obtained 3a?3d. The compounds 3a?3d reacted with methyl iodide respectively gave 4a?4d. New complexes 4a?4d have been identified by IR, UV-visible spectra, and AES. 展开更多
关键词 polymer bonded metal porphyrin water soluble porphyrin synthesis
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Formation process, microstructure and mechanical property of transient liquid phase bonded aluminium-based metal matrix composite joint 被引量:5
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作者 孙大谦 刘卫红 +1 位作者 贾树盛 邱小明 《中国有色金属学会会刊:英文版》 CSCD 2004年第1期105-110,共6页
The formation process, microstructure and mechanical properties of transient liquid phase (TLP) bonded aluminium based metal matrix composite (MMC) joint with copper interlayer were investigated. The formation process... The formation process, microstructure and mechanical properties of transient liquid phase (TLP) bonded aluminium based metal matrix composite (MMC) joint with copper interlayer were investigated. The formation process of the TLP joint comprises a number of stages: plastic deformation and solid diffusion (stage 1), dissolution of interlayer and base metal (stage 2), isothermal solidification (stage 3) and homogenization (stage 4). The microstructure of the joint depends on the joint formation process (distinct stages). The plastic deformation and solid diffusion in stage 1 favoure the intimate contact at interfaces and liquid layer formation. The microstructure of joint consists of aluminium solid solution, alumina particle, Al 2Cu and MgAl 2O 4 compounds in stage 2. The most pronounced feature of joint microstructure in stage 3 is the alumina particle segregation in the center of the joint. The increase of joint shear strength with increasing bonding temperature is mainly attributed to improving the fluidity and wettability of liquid phase and decreasing the amount of Al 2Cu brittle phase in the joint. The principal reason of higher bonding temperature (>600 ℃) resulting in lowering obviously the joint shear strength is the widening of alumina particle segregation region that acts as a preferential site for failure. The increase of joint shear strength with increasing holding time is mainly associated with decreasing the amount of Al 2Cu brittle phase and promoting homogenization of joint. 展开更多
关键词 金属基复合材料 制备 显微结构 机械性能 钎焊 瞬间液相连接 TLP
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Microstructure and strength of TiAl/40Cr joint diffusion bonded with vanadium-copper filler metal 被引量:1
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作者 何鹏 冯吉才 +1 位作者 钱乙余 张炳刚 《中国有色金属学会会刊:英文版》 CSCD 2002年第5期811-813,共3页
Intermetallics TiAl was diffusion-bonded to steel 40Cr in vacuum furnace with interlayer V/Cu. The results show that infinite sosoloid that made for bond performance is formed at the interface of V/Cu and Cu/40Cr, and... Intermetallics TiAl was diffusion-bonded to steel 40Cr in vacuum furnace with interlayer V/Cu. The results show that infinite sosoloid that made for bond performance is formed at the interface of V/Cu and Cu/40Cr, and three acting layers are formed at the interface of TiAl/V including Ti 3Al layer at TiAl side, intermittent V 5Al 8 layer in the middle and Ti-V sosoloid at V side. Fragile reactors V 5Al 8 arising at the interface lead to bad performance of joints, and the strength of the joint is 200 MPa, while it was still higher than the strength of the joint intermetallics TiAl to 40Cr steel diffusion-bonded directly. Intermetallic TiAl and 40Cr steel are diffusion-bonded successfully by using a composite isolation layer V/Cu. 展开更多
关键词 扩散结构 显微结构 钛铝合金 金属间化合物 钒铝焊料 TIAL/40CR
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Features of microstructure and fracture in the transient liquid phase bonded aluminium-based metal matrix composite joints 被引量:3
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作者 孙大谦 刘卫红 +2 位作者 吴建红 贾树盛 邱小明 《China Welding》 EI CAS 2002年第1期9-13,共5页
Transient liquid phase (TLP) bonded aluminium based metal matrix composite (MMC) joints can be classified into three distinct regions, i.e. the particulate segregation region, the denuded particulate region and the ... Transient liquid phase (TLP) bonded aluminium based metal matrix composite (MMC) joints can be classified into three distinct regions, i.e. the particulate segregation region, the denuded particulate region and the base material region. The microstructure of the particulate segregation region consists of alumina particulate and Al alloy matrix with the Al 2Cu and MgAl 2O 4. It contains more and smaller alumina particulates compared with the base material region. The TLP bonded joints have the tensile strength of 150 MPa ~200 MPa and the shear strength of 70 MPa ~100 MPa . With increasing tensile stress, cracks initiate in the particulate segregation region, especially in the particulate/particulate interface and the particulate/matrix interface, and propagate along particulate/matrix interface, througth thin matrix metal and by linking up the close cracks. The particulate segregation region is the weakest during tensile testing and shear testing due to obviously increased proportion of weak bonds (particulate particulate bond and particulate matrix bond). 展开更多
关键词 aluminium based metal matrix composite transient liquid phase bonding MICROSTRUCTURE FRACTURE
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AROMATIC BOND INCLUDING METALLIC ATOM IN COORDINATE COMPOUNDS AND SOME OF ITS PROPERTIES
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作者 Jing Jiang LIU Yun Ti CHENDepartment of Chemistry,Nankai University,Tianjin,300071R.Kent MURMANNDepartment of Chemistry,University of Missouri Columbia MO 65211,U.S.A 《Chinese Chemical Letters》 SCIE CAS CSCD 1992年第5期363-366,共4页
Aromatic bond including metallic atom (Ni) is investigated by EHMO calculation.The NMR spectra and the mechanism for hydrolysis are discussed on the ground of results of computation.
关键词 Ni PN AROMATIC bond INCLUDING metalLIC ATOM IN COORDINATE COMPOUNDS AND SOME OF ITS PROPERTIES ITS
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FEM simulation on residual stress distribution during diffusion bonding between Ti ( C, N) metallic ceramic/interlayer/40Cr steel 被引量:1
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作者 吴铭方 王凤江 +1 位作者 胡庆贤 胥国祥 《China Welding》 EI CAS 2014年第3期48-52,共5页
Based on ANSYS FEM software, the distribution of residual stress in the diffusion bonding joints between Ti( C,N) metallic ceramic/interlayer/4OCr steel was calculated and experimentally ver^ed. The results showed t... Based on ANSYS FEM software, the distribution of residual stress in the diffusion bonding joints between Ti( C,N) metallic ceramic/interlayer/4OCr steel was calculated and experimentally ver^ed. The results showed that the trend on the distribution of residual stress field in the joints was not changed with the use of interlayer. The maximum residual stress was always located in metallic ceramic with area ranging from 1 mm to 4 mm to the interlayer. The maximum residual stress in the joints was also affected by diffusion temperature. The satellite pulse current during the initial stage on diffusion bonding can promote the formation of liquid film at the interface, by which diffusion temperature and loading pressure can be greatly decreased. The crack initiation was easily produced at the corner of Ti ( C, N) metallic ceramic close to the interlayer. If a higher residual stress produced in the joints, the crack was propagated into the whole ceramic. 展开更多
关键词 Ti(C N) metallic ceramic 40Cr steel diffusion bonding axial residual stress
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EFEECT OF METALLIC CATIONS ON Si-O BONDS IN SILICATES
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作者 Yin, Zhoulan Gao, XiaohuiCentral-South University of Technology, Changsha 410083, China 《中国有色金属学会会刊:英文版》 CSCD 1993年第3期1-6,共6页
The effect of metallic cations on the Si-O(br) bond and the Si-O(ter) bond was studied with CNDO/2 MO calculations. The characteristics of them were discussed, which were found to vary with the bonding and coordi nati... The effect of metallic cations on the Si-O(br) bond and the Si-O(ter) bond was studied with CNDO/2 MO calculations. The characteristics of them were discussed, which were found to vary with the bonding and coordi nation situation of oxygen as well as the effect of metallic cations on oxygen. The conclusions obtained may be well used in the fields of mineralogy, geochemistry, silicate materials, pyrometallurgy and so on. 展开更多
关键词 SILICATES Si-O bondS metalLIC CATIONS quantum CHEMISTRY
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Synthesis,Structure and Bonding Feature of New Metallic Zintl Phases RE_3Cu_3Sb_4(RE= Nd ,Sm ,Tb , Dy , Ho) 被引量:1
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作者 赵景泰 宋明虎 +3 位作者 周善康 黄种乐 宓锦校 毛少瑜 《Journal of Rare Earths》 SCIE EI CAS CSCD 1999年第3期228-230,共3页
RE 3Cu 3Sb 4(RE=Nd, Sm, Tb, Dy, Ho) was synthesized by arc melting method and their crystal structures were characterized by powder X ray method. The compounds crystallize in cubic system, Y 3Au 3Sb 4 type, sp... RE 3Cu 3Sb 4(RE=Nd, Sm, Tb, Dy, Ho) was synthesized by arc melting method and their crystal structures were characterized by powder X ray method. The compounds crystallize in cubic system, Y 3Au 3Sb 4 type, space group I43d (No.220), Pearson code cI40. The unit cell parameters are: Nd 3Cu 3Sb 4: a =0 96749(1) nm, V =0 90561(3) nm 3; Sm 3Cu 3Sb 4: a =0 96145(1) nm, V =0 88875(3) nm 3; Tb 3Cu 3Sb 4: a =0 95362(1) nm, V =0 86721(3) nm 3; Dy 3Cu 3Sb 4: a =0 95088(1) nm, V =0 85975(3) nm 3; Ho 3Cu 3Sb 4: a =0 9488(2) nm, V =0 8541(5) nm 3; Z =4. The structures are characterized by covalent bonded Cu Sb tetrahedra which form three dimensional networks by sharing corners. The rare earth atoms are distributed in the cages. The formula with the charge balance can be written as RE 3+ 3Cu 1+ 3Sb 3- 4 which are metallic Zintl phases having the weak metallic conductivity. The bonds have typical transitional features. General atomic coordination environment rules are followed. The unit cell parameters show the lanthanide contraction. 展开更多
关键词 Rare earths ANTIMONIDE Intermetallic compound metallic Zintl phase Crystal structure Transitional bonding
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The molecular orbital investigation of the metal triply bonded compounds M_2X_2(NMe_2)_4
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作者 LiMing FuWentao DengChuanyue 《西南师范大学学报(自然科学版)》 CAS CSCD 1994年第4期403-408,共6页
ThemolecularorbitalinvestigationofthemetaltriplybondedcompoundsM_2X_2(NMe_2)_4LiMing,FuWentao,DengChuanyue(D... ThemolecularorbitalinvestigationofthemetaltriplybondedcompoundsM_2X_2(NMe_2)_4LiMing,FuWentao,DengChuanyue(DepartmentofChemis... 展开更多
关键词 金属三重键 化合物 分子轨道
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Transient liquid phase bonding of TiC particulate reinforced magnesium metal matrix composite (TiC_p/AZ91D) 被引量:1
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作者 谷晓燕 孙大千 刘力 《China Welding》 EI CAS 2007年第1期19-24,共6页
Microstructures and mechanical properties of transient liquid phase (TLP) bonded magnesium metal matrix composite ( MMC) joints using copper interlayer have been investigated. With an increase of bonding times fro... Microstructures and mechanical properties of transient liquid phase (TLP) bonded magnesium metal matrix composite ( MMC) joints using copper interlayer have been investigated. With an increase of bonding times from 5 min to 50 min at bonding temperature of 510 ℃ , the average concentration of copper in the bonded zone decreased, the microstructure in the zone changed from Cu, α-Mg and CuMg2 to α-Mg, CuMg2 and TiC, and mechanical properties of the joint increased. The shear strength of the joint bonded at 510 ℃ for 50 min reached 64 MPa due to the metallurgical bonding of the joint and improving its homogeneity of composition and microstructure. It is favorable to increase the bonding time for improving mechanical properties of TLP bonded magnesium MMC joint. 展开更多
关键词 magnesium metal matrix composite transient liquid phase bonding INTERLAYER microstructure mechanical properties
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Joining mechanism of field-assisted diffusion bonding of solid electrolyte ceramic to metals
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作者 孟庆森 薛锦 《中国有色金属学会会刊:英文版》 CSCD 2003年第5期1092-1095,共4页
Field assisted diffusion bonding applied in the joining of solid electrolyte borosilicate glass, β ″ Al 2O 3, Y 2O ZrO 2 to monocrystal silicate and aluminum were proceeded with bonding machine in the assistance of ... Field assisted diffusion bonding applied in the joining of solid electrolyte borosilicate glass, β ″ Al 2O 3, Y 2O ZrO 2 to monocrystal silicate and aluminum were proceeded with bonding machine in the assistance of static electric field. TEM, SEM, XRD and other means were applied to investigate and analyze microstructure of interface. It is supposed that the interfacial area is a model of metal oxides ceramic, and the joining mechanism is solid diffusion joining and static electric bonding. The process of ions migration and accumulation under electric field is the most essential factor for the anodic oxidation and interfacial joining. Temperature and voltage are the basic factors of the solid diffusion bonding of interfacial oxidation. And voltage, temperature, pressure and the condition of surface are the most important factors that govern the bonding process. 展开更多
关键词 连接机制 扩散结合 固体电解质 陶瓷 金属
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Synthesis of Polymer-Bonded Quaternary Ammonium Type Metal Porphyrins
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作者 Zao Ying LI Cong LI Xu Ye WU( Department of Chemistry, Wuhan University, Wuhan 430072) 《Chinese Chemical Letters》 SCIE CAS CSCD 2000年第1期27-28,共2页
The reaction of pyrrole with 4-hydroxybenzaldehyde and 4-pyridinecarboxaldehyde afforded new porphyrin ligand 1. Treatment of 1 with copper( II ) acetate, cobalt ( II ) acetate gave complexes 2-3 respectively. 2 and 3... The reaction of pyrrole with 4-hydroxybenzaldehyde and 4-pyridinecarboxaldehyde afforded new porphyrin ligand 1. Treatment of 1 with copper( II ) acetate, cobalt ( II ) acetate gave complexes 2-3 respectively. 2 and 3 reacted with Merrifield's peptide resin produced 4 and 5. Complexes 4 and 5 reacted with methyl iodide respectively gave 6-7. The new compounds 1-7 have been identified by H-1 NMR, IR, MS and UV-visible spectra, elemental analysis and AES. 展开更多
关键词 polymer-bonded quaternary ammonium type metal porphyrin SYNTHESIS
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Study of diffusion bonding of Ti-6Al-4V and ZQSn10-10 with metal interlayer 被引量:2
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作者 赵涣凌 赵贺 +2 位作者 冯吉才 宋敏霞 赵熹华 《China Welding》 EI CAS 2008年第1期36-39,共4页
The diffusion bonding was carried out to join Ti alloy (Ti-6Al-4V) and tin-bronze ( ZQSn10-10 ) with Ni and Ni + Cu interlayer. The microstructures of the diffusion bonded joints were analyzed by scanning electr... The diffusion bonding was carried out to join Ti alloy (Ti-6Al-4V) and tin-bronze ( ZQSn10-10 ) with Ni and Ni + Cu interlayer. The microstructures of the diffusion bonded joints were analyzed by scanning electron microscope (SEM), energy dispersive spectroscopy ( EDS ) and X-ray diffraction ( XRD ). The results show that when the interlayer is Ni or Ni + Cu transition metals both could effectively prevent the diffusion between Ti and Cu and avoid the formation of the Cu-Ti intermetallic compounds (Cu3Ti, CuTi etc. ). But the Ni-Ti intermetallic compounds (NiTi, Ni3Ti) are formed on the Ti-6Al-4V/Ni interface. When the interlayer is Ni, the optimum bonding parameters are 830 ℃/10 MPa/30 min. And when the interlayer is Ni + Cu, the optimum bonding parameters are 850 ℃/10 MPa/20 min. With the optimum bonding parameters, the tensile strength of the joints with Ni and Ni + Cu interlayer both are 155.8 MPa, which is 65 percent of the strength of ZQSn10-10 base metal. 展开更多
关键词 diffusion bonding Ti-6Al-4 V tin-bronze metal interlayer intermetallic compound
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Structure and Bonding in Some Gd(Ⅲ) Metal Complexes Studied by Three-Dimensional X-Ray Analysis and ^(155)Gd Mssbauer Spectroscopy
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作者 王军虎 Takahashi Masashi +1 位作者 Kitazawa Takafumi Takeda Masuo 《Journal of Rare Earths》 SCIE EI CAS CSCD 2007年第6期647-653,共7页
Some functional lanthanide metal complexes, such as acetylacetonato complexes, ethylenediaminetetraacetato complexes, were successfully applied for diagnostic technique. The authors are interested in investigating the... Some functional lanthanide metal complexes, such as acetylacetonato complexes, ethylenediaminetetraacetato complexes, were successfully applied for diagnostic technique. The authors are interested in investigating the structure and bonding in lanthanide and actinide metal complexes using 166Er, t55Gd, and 237Np Mtissbauer spectroscopies in connection with single-crystal and/or powder X-ray diffraction, making clear the differences on their structures as well as the differences in the participation of 4f and 5f orbitals in the chemical bonds. In this article, the crystal structures of two novel Gd(Ⅲ) acetylacetonato complexes, Gd(pta)3 · 2H2O (pta = 1,1,1 -trifluoro-5,5-dimethy 1-2,4-hexanedione) and Gd(bfa)3 · 2H2O (bfa = 1, 1, 1 -trifluoro-4-phenyl-2-4-butanedione) were reported. Though both of them were dihydrate and had distorted square antiprismatical structure, Gd(pta)3 · 2H2O crystallizes in the P 2 1/n (#14) monoclinic space group and its lattice parameters are a = 1.4141(6) nm, b = 1.0708(3) nm, c =2.2344(4) nm, β =952.4(2)°, and Gd(bfa)3· 2H2O crystallizes in P 212121 orthorhombic space group and its lattice parameters were a = 1.322 (1) nm, b = 2.295 (1) nm, c = 1. 0786(8) nm. In the meantime, the authors had finished a systematic investigation on the ^155Gd Mossbauer isomer shift (δ) of various Gd(Ⅲ) metal complexes having a different coordination number (C.N.) and different ratios coordinating oxygen to nitrogen. A tendency for the 6 value to decrease with an increase in the C.N, and the number of the nitrogen atom coordinating to Gd was confirmed. This indicated that the Gd-O and/or Gd-N bond in the investigated Gd(Ⅲ) metal complexes had a small covalent contribution, which was possible to be deduced from the O and/or N atoms of the lisands donating electrons to 6s, 5d, and 4f orbitals of Gd. 展开更多
关键词 Gd(Ⅲ) metal complex crystal structure bonding ^155Gd Mossbauer spectroscopy three-dimensional X-ray analysis covalent contribution rare earths
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CN bond orientation in metal carbonitride endofullerenes:A density functional theory study
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作者 张竹霞 张勇 +4 位作者 薛文华 贾伟 张彩丽 李春霞 崔鹏 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第12期210-215,共6页
The geometric and electronic structures of scandium carbonitride endofullerene Sc3CN@C2n (2n=68, 78, 80, 82, and 84) and Sc(Y)NC@C76 have been systematically investigated to identify the preferred position of inte... The geometric and electronic structures of scandium carbonitride endofullerene Sc3CN@C2n (2n=68, 78, 80, 82, and 84) and Sc(Y)NC@C76 have been systematically investigated to identify the preferred position of internal C and N atoms by density functional theory (DFT) calculations combined with statistical mechanics treatments. The CN bond orientation can generally be inferred from the molecule stability and electronic configuration. It is found that Sc3CN@C2n molecules have the most stable structure with C atom locating at the center of Sc3CN cluster. The CN bond has trivalent form of[CN]3- and connects with adjacent three Sc atoms tightly. However, in Sc(Y)NC@C76 with[NC]-, the N atom always resides in the center of the whole molecule. In addition, the stability of Sc3CN@C2n has been further compared in terms of the organization of the corresponding molecular energy level. The structural differences between Sc3CN@C2n and Sc3NC@C2n are highlighted by their respected infrared spectra. 展开更多
关键词 geometric and electronic structures metal carbonitride endofullerenes theoretical calculations CN bond orientation
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BOND PARAMETERS AND ELECTRONIC STRUCTURE OF V, Nb AND Ta METALS
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作者 Gao Yingjun1, 2, Chen Zhenghua1, Huang Peiyun1 and Zhong Xiaping21 Research Institute for Nonequilibrium Material Science and EngineeringCentral South University of Technology, Changsha 410083, P. R. China2 Physical Depar 《中国有色金属学会会刊:英文版》 CSCD 1998年第1期21-24,共4页
BONDPARAMETERSANDELECTRONICSTRUCTUREOFV,NbANDTaMETALS①GaoYingjun1,2,ChenZhenghua1,HuangPeiyun1andZhongXiapin... BONDPARAMETERSANDELECTRONICSTRUCTUREOFV,NbANDTaMETALS①GaoYingjun1,2,ChenZhenghua1,HuangPeiyun1andZhongXiaping21ResearchInstit... 展开更多
关键词 V NB and TA metalS oneatomstate method ELECTRONIC STRUCTURE bond parameter
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