摘要
应用密度泛函理论在B3LYP/6-31G(d)水平上对富勒烯C 32及内嵌物Li@C 32进行几何优化,对优化结构的相对能量、反应热和前线轨道能级的分析表明,Li@C 32在热力学上是稳定的,最稳定的异构体是Li@C 32(D 3),内嵌原子后,电荷向Li原子方向转移,碳笼电荷分布更加平均,振动频率计算发现,内嵌Li原子后,最小振动频率大幅降低。
In this study,the theory of density functional was used to geometrically optimize of fullerene C 32 and Li@C 32 at the B3LYP/6-31G(d)level.Analysis of the relative energy,reaction heat and HOMO-LUMO of the optimized structure shows that Li@C 32 is thermodynamically stable,and the most stable isomer Li@C 32(D 3).When the atoms are embedded,the charge shifts in the direction of the Li atom,and the carbon cage charge distribution is more even.Vibration frequency calculation found that the minimum vibration frequency is greatly reduced when Li atoms are embedded.
作者
查林
ZHA Lin(College of Biology and Chemistry,Xingyi Normal University for Nationalities,Xingyi Guizhou 562400,China)
出处
《山西化工》
2020年第6期1-3,共3页
Shanxi Chemical Industry
基金
黔西南州科技基金(2014-8)
兴义民族师范学院教授基金(17XYJS11)。
