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

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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