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

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