Si_4N_4团簇结构与性质的密度泛函理论研究(英文)  

Density functional theory study on the structure and properties of Si_4N_4 clusters

作　　者：张材荣[1] 许广济 陈宏善[3] 陈玉红[1] 李维学[1] 

机构地区：[1]兰州理工大学理学院,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

出　　处：《原子与分子物理学报》2007年第5期1105-1109,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10347007 ,10547007);甘肃省自然科学基金(3ZS042-B25-023);兰州理工大学硕士研究基金(SB10200415)

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.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 1387.64cm^-1 and 1415.05cm^-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 

分 类 号：O561.1[理学—原子与分子物理] O641[理学—物理]