Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (07): 735-739.doi: 10.3866/PKU.WHXB20050708

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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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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