| Density functional theory study on the structure and properties of Si3N4 clusters |
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| 引用本文： | ZHANG Cai-rong ZHANG Bi-xia CHEN Yu-hong LI Wei-xue XU Guang-ji. Density functional theory study on the structure and properties of Si3N4 clusters[J]. 原子与分子物理学报, 2006, 23(B04): 171-174 |
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| 作者姓名： | ZHANG Cai-rong ZHANG Bi-xia CHEN Yu-hong LI Wei-xue XU Guang-ji |
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| 作者单位： | [1]Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, ,P. R. China [2]State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050,P. R. China [3]Department of Architectural Engineering, Shanxi College of Railway Engineering Technology, Weinan 714000, P, R, China |
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| 基金项目： | 甘肃省自然科学基金（3ZS042-1325-023） |
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| 摘 要： | 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 beformed 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 theinteraction 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.
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| 关 键 词： | 硅氮化物 簇 结构 特性 密度函数理论 |
| 文章编号： | 1000-0364（2006）增刊-0171-04 |
Density functional theory study on the structure and properties of Si3N4 clusters |
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| ZHANG;Cai-rong;ZHANG;Bi-xia;CHEN;Yu-hong;LI;Wei-xue;XU;Guang-ji. Density functional theory study on the structure and properties of Si3N4 clusters[J]. Journal of Atomic and Molecular Physics, 2006, 23(B04): 171-174 |
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| Authors: | ZHANG Cai-rong ZHANG Bi-xia CHEN Yu-hong LI Wei-xue XU Guang-ji |
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| Abstract: | |
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| Keywords: | Silicon nitride cluster structure and properties density functional theory |
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