原子与分子物理学报2007，Vol.24Issue(5)：1105-1109,5.
Si4N4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 Si4N4 clusters
摘要
Abstract
The equilibrious geometries and electronic structures of possible isomers of Si4N4 clusters are studied by using density functional theory(DFT)with basis sets 6-31G*.17 possible isomers are obtained.The most stable isomer of Si4N4 is a planar structure with 8 Si-N bonds.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 Si4N4 cluster is of strongly electric interaction.The primary IR and Raman vibration located at 1387.64 cm-1 and 1415.05 cm-1 respectively.The polarizabilities and hyperpolarizabilities of the most stable isomer are also analyzed.关键词
氮化硅/团簇/结构与性质/密度泛函理论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,许广济,陈宏善,陈玉红,李维学..Si4N4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,2007,24(5):1105-1109,5.基金项目
国家自然科学基金(10347007,10547007) （10347007,10547007）
甘肃省自然科学基金(3ZS042-B25-023) （3ZS042-B25-023）
兰州理工大学硕士研究基金(SB10200415) （SB10200415）
