摘要
用密度泛函理论(DFT)的B3LYP/6-31G*方法,对Si2Cm-2(m=4～15)团簇的几何构型、电子结构、振动频率等性质进行了研究,讨论了化学键的特征和热力学稳定性,比较了Si2Cm-2团中环状和线状结构的差异.结果表明,m=4～13的团簇为线状结构,m=14～15的团簇为环状结构.在线状结构中,随着m增大,自旋多重度出现1、3交替变化,并且Si原子倾向于在C链端部成键;环状结构中,C原子形成环状,2个Si原子处于椭圆环状构型的两端.m为奇数的Si2Cm-2团簇比m为偶数的更为稳定.
Using density functional theory (DFT) B3LYP method with 6-31G* basis set, the geometry configurations, electronic structures and vibrational frequencies of the Si2Cm-2 (m=4similar to15) clusters have been investigated. The character of chemical bond and thermodynamic stability of the two kinds of isomers has been compared, showing the clusters with m=4similar to13 are linear structures, and those with m=14 and 15 are ring isomers. The silicon atoms favor to bond at both ends of C-m in the linear structures and the carbon atoms tend to form ring structure within the ring isomers. The chains with odd in are singlet states whereas those with even in have triplet ground states, and the clusters with odd in are more stable than those with even m.
基金
山西省青年科技基金项目(批准号:20011011)
教育部骨干教师资助计划项目
山西省留学回国人员资助项目
