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Density functional theory study on the structure and properties of Si3N4 clusters

原子与分子物理学报2006，Vol.23Issue(z1)：171-174,4.

Density functional theory study on the structure and properties of Si3N4 clusters

作者信息

1. Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050,,P.R.China;State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050,P.R.China;Department of Architectural Engineering, Shanxi College of Railway Engineering Technology, Weinan 714000,P.R.China;Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050,,P.R.China;Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050,,P.R.China;State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050,P.R.China
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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

Silicon nitride/cluster/structure and properties/density functional theory

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

..Density functional theory study on the structure and properties of Si3N4 clusters[J].原子与分子物理学报,2006,23(z1):171-174,4.

基金项目

甘肃省自然科学基金(3ZS042-B25-023) （3ZS042-B25-023）

原子与分子物理学报

OA北大核心CSCDCSTPCD

ISSN：1000-0364

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