Ge_nSi_mC_5(n+m=2)团簇结构与电子性质的DFT研究

A DFT Study on Structure and Electronic Properties of Ge_nSi_mC_5 (n+m=2) Clusters

在密度泛函理论基础上,对GenSimC5(n+m=2,0≤n,m≤2)团簇进行了全电子、从头算研究．优化结构和频率分析表明GeC5Ge、SiC5Si、GeC5Si团簇的基态都采取单重态的线性结构．结果证实了在这些二元或三元富碳团簇中,最强、最多的CC双键的形成主导团簇同分异构体的相对稳定性．

Based on the density functional theory, all-electron, ab initio calculations have been performed for clusters GenSimC5 （n＋m = 2, 0 ≤ n, m≤2）,Geometry optimization and frequency analysis indicate that all of the ground states of GeC5Ge, SiC5Si, GeC5Si clusters adopt singlet linear structures, which confirmed that formation of the strongest and the most CC double bond（s） predominates the relative stabilities of these binary and ternary carbon-rich systems.