摘要
采用量子化学从头算方法,系统地研究了S i60-Ih及其各种降低对称性后的扭曲构型的稳定性.找到了5个低能量低对称性(对称性分别为T,Ci,C1,CS和C2)S i60的稳定结构.分析计算结果表明,典型的低能量S i60结构对应着一些硅原子凸出球外和一些硅原子凹进球内,部分S i原子间的成键呈sp3杂化方式.
Ab initio calculations were performed on Si60 （Ih ） and its several lower symmetrical structures. Five stable structures of spherical Si60 with T, Ci, C1, C, and C2 symmetries were found by following the imaginary frequency vibrations of Si60 （ Ih ）, Si60 （D3d） and Si60 （ Th ）. The calculated results demonstrate that some silicon atoms pop out and some shrink inward in the five favored structures of Si60, leading to form sp3 hybridization of silicon. These results will provide insight into the formation and stability of nanoscale silicon clusters.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第6期1106-1108,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:50225206)
中国科学院百人计划基金资助
关键词
Si60
团簇
富勒烯结构
从头计算
Si60 cluster
Fullerene-like structure
Ab initio calculations
