Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (05): 733-737.doi: 10.3866/PKU.WHXB20070521

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Structure and Stability of the (BCO)+n (n=1-12) Clusters

ZHANG Jing; WANG Yan-Bin; WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2006-10-13 Revised:2006-12-02 Published:2007-04-28
  • Contact: WU Hai-Shun

Abstract: The geometric configurations, electronic structures and vibrational frequencies of the (BCO)+n (n=1-12) were calculated with B3LYP method at 6-31G*level. The result revealed that the ground states of the clusters favor three- and five-member rings and disfavored four-and six-member rings in the framework, in which all the carbonyls were terminal. Energy analysis exhibited that the (BCO)+n with odd n was more stable than that with even n.

Key words: (BCO)+n clusters, Density functional theory, Ground state structure, Stability


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