异质富勒烯C_(19)M(M=Cr,Mo,W)的结构和电子性质的计算研究  

Calculation study of the geometry structures and electronic properties of heterofuUerenes C_(19)M(M=Cr,Mo,W)

作　　者：张秀荣[1] 包虹璐[1] 李扬[1] 

机构地区：[1]江苏科技大学数理学院,镇江212003

出　　处：《物理学报》2012年第4期196-203,共8页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:51072072)资助的课题~~

摘　　要：采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上,优化了C_(19)M(M=Cr,Mo,W)团簇的几何结构,得出了它们的基态构型,并研究了基态结构的物理化学性能.结果表明:不同的M原子替换后,C_(19)M的动力学稳定性相差不大,而热力学稳定性随着M原子序数的增加而逐渐升高;通过对C_(19)M的前线轨道分析发现,M原子对各个轨道均有一定的贡献,M原子对各个轨道的贡献大致随着M原子序数的增加而增加,C_(19)M中金属原子M(M=Cr,Mo,W)上集中了大量的正电荷;C_(19)M的芳香性随着M原子序数的增加而减弱.The possible geometrical structures of C_（19）M（M=Cr,Mo,W） molecules are optimized by using the density functional theory （B3LYP） at the LANL2DZ level.For the ground state structures of C19M（M=Cr,Mo,W） clusters,the physical and the chemical properties are studied.The results show that the kinetic stabilities of the C19M clusters with different M atoms are almost the same. Theis thermodynamic stabilities are obviously increased with the increase of atomic number.It can be found from the frontier orbital that the M atoms have the effects on the orbits more or less.M atom contribution to the orbits roughly increases with M atomic number increasing.A great many of positive charges accumulate on the M atoms in C19A/ clusters.Their aromaticity decreases with the increase of atomic number.

关 键 词：异质富勒烯C_(19)M 结构和稳定性 电子性能 密度泛函理论 

分 类 号：O561[理学—原子与分子物理]