Calculation study of the geometry structures and electronic properties of heterofullerenes C19M(M=Cr,Mo,W)
异质富勒烯C19M(M=Cr,Mo,W)的结构和电子性质的计算研究

The possible geometrical structures of C19M(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 C19M clusters. Their aromaticity decreases with the increase of atomic number.