原子与分子物理学报2006，Vol.23Issue(4)：694-698,5.
Si3N4团簇结构与性质的密度泛函理论研究
Density functional theory study on the structure and properties of Si3N4 clusters
摘要
Abstract
The hybrid density functional theory B3LYP with basis sets 6-31G* has been used to study on the equilibrium geometries and electronic structures of possible isomers of Si3N4 clusters. 24 possible isomers are obtained. The most stable isomer of Si3N4 is a 3D structure with 7 Si-N bonds and 2 N-N bonds that could be formed by 3 quadrangles. The bond properties of the most stable isomer was analyzed by using natural bond orbital method (NBO), the results suggest that the charges on Si and N atoms in Si-N bonds are quite large,so the interaction of N-Si atoms in Si3N4 cluster is of strongly electric interaction. The primary IR and Raman vibrational frequency located at 1033.40 cm-1, 473.63 cm-1 respectively. The polarizabilities and hyperpolarizabilities of the most stable isomer are also analyzed.关键词
团簇/结构与性质/密度泛函/氮化硅Key words
Silicon nitride/cluster/structure and properties/density functional theory分类
数理科学引用本文复制引用
张材荣,张碧霞,陈玉红,李维学,许广济..Si3N4团簇结构与性质的密度泛函理论研究[J].原子与分子物理学报,2006,23(4):694-698,5.基金项目
甘肃省自然科学基金(3ZS042-B25-023) （3ZS042-B25-023）
