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| Si_4N_4团簇结构与性质的密度泛函理论研究(英文) | |
| 引用本文： | 张材荣,许广济,陈宏善,陈玉红,李维学. Si_4N_4团簇结构与性质的密度泛函理论研究(英文)[J]. 原子与分子物理学报, 2007, 24(5): 1105-1109 |
| 作者姓名： | 张材荣 许广济 陈宏善 陈玉红 李维学 |
| 作者单位： | 1. 兰州理工大学理学院,兰州,730050;有色金属新材料国家重点实验室,兰州,730050 2. 有色金属新材料国家重点实验室,兰州,730050 3. 西北师范大学物理与电子工程学院,兰州,730070 4. 兰州理工大学理学院,兰州,730050 |
| 基金项目： | 国家自然科学基金;甘肃省自然科学基金;兰州理工大学硕士研究基金 |
| 摘 要： | 用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在6-31G(d)的水平上对Si4N4团簇的可能结构进行了几何结构优化和电子结构计算,得到了可能的17个异构体.Si4N4团簇的最稳定结构是有8个Si-N键的平面结构.用自然键轨道(NBO)方法分析了成键性质.计算结果表明,Si-N键中Si原子向N原子有较大的电荷转移,因此Si-N原子间有较强的电相互作用;最强的IR和Raman谱峰分别位于1387.64cm-1和1415.05cm-1处;并计算了Si4N4团簇的最稳定结构的极化率和超极化率. |
| 关 键 词： | 氮化硅 团簇 结构与性质 密度泛函理论 |
| 文章编号： | 1000-0364（2007）05-1105-05 |
| 收稿时间： | 2006-06-16 |
| 修稿时间： | 2006-06-16 |
Density functional theory study on the structure and properties of Si_4N_4 clusters |
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| ZHANG Cai-rong,XU Guang-ji,CHEN Hong-shan,CHEN Yu-hong,LI Wei-xue. Density functional theory study on the structure and properties of Si_4N_4 clusters[J]. Journal of Atomic and Molecular Physics, 2007, 24(5): 1105-1109 | |
| Authors: | ZHANG Cai-rong XU Guang-ji CHEN Hong-shan CHEN Yu-hong LI Wei-xue |
| Affiliation: | 1. Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China; 2. State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China; 3. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China |
| 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. |
| Keywords: | silicon nitride cluster structure and properties density functional theory |
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