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.
Abstract:
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.
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