物理化学学报 >> 2005, Vol. 21 >> Issue (07): 735-739.doi: 10.3866/PKU.WHXB20050708

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(BN)n(n≤12)团簇的结构及成键性质

宋燕; 陈宏善; 张材荣; 王广厚   

  1. 西北师范大学物理与电子工程学院, 兰州 730070; 兰州理工大学理学院, 兰州 730050; 南京大学固体微结构物理国家重点实验室, 南京 210093
  • 收稿日期:2004-11-16 修回日期:2005-01-19 发布日期:2005-07-15
  • 通讯作者: 陈宏善 E-mail:chenhs@nwnu.edu.cn

Structures and Bonding Properties of (BN)n (n ≤ 12) Clusters

SONG Yan; CHEN Hong-shan; ZHANG Cai-rong; WANG Guang-hou   

  1. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070; School of Sciences, Lanzhou University of Technology, Lanzhou 730050; National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093
  • Received:2004-11-16 Revised:2005-01-19 Published:2005-07-15
  • Contact: CHEN Hong-shan E-mail:chenhs@nwnu.edu.cn

摘要: 利用遗传算法和Gastreich提出的经验势函数研究了(BN)n(n≤12)团簇的可能稳定结构, 并对能量较低的异构体在HF/6-31G(d)水平进行优化, 得到了(BN)n(n≤12)团簇的线状、蒲扇形、单环、双环、三环和笼状结构, 讨论了各种结构的特征及相对稳定性. 分析了BN团簇中原子的成键性质, 在单环结构中, N原子以sp2杂化成键, B原子以sp杂化成键, 而在节点处B原子以sp2杂化成键. (BN)6是唯一没有张力的单环结构.

关键词: (BN)n团簇, 遗传算法, HF从头计算, BN键

Abstract: The structures of (BN)n(n≤12) clusters were studied by using genetic algorithm combined with empirical two- and three-body potentials. The low-energy structures were further optimized on the HF/6-31G(d) level. New stable isomers with line, fan, ring, double-ring, triple-ring and cage structures were obtained. The bonding properties of BN bonds in the clusters were analyzed. While atom N forms sp2 hybrid orbitals, atom B forms sp hybrid orbitals in the ring structure. Atom B bonds to three neighbor atoms by sp2 orbitals only when it is located at a node. (BN)6 is the only ring structure without tension.

Key words: (BN)n cluster, Genetic algorithm, HF ab initio, BN bond