journal6 ›› 2013, Vol. 34 ›› Issue (6): 61-65.DOI: 10.3969/j.issn.1007-2985.2013.06.016

• Chemistry and chemical engineering • Previous Articles     Next Articles

Theoretical Study on the Fullerene [4,6]-(C24)n(n =1,2,4,8) and Their Boron-Nitrogen Clusters

 MIAO  Shu-Qing, DENG  Sheng-Jue   

  1. (Materials and Chemical Engineering,Hainan University,Haikou 570228,Hainan China)
  • Online:2013-11-25 Published:2014-01-02

Abstract: AM1 semi-empirical quantum chemical method is applied to optimize the fullerene [4,6]-(C24)n(n =1,2,4,8) and their BN-substituted products [4,6]-((BN)12)n(n=1,2,4,8) with frequency analysis.The results show that the carbon fullerenes and the BN clusters show similar rules of the stability with the changes of the symmetry;BN substitution enhances the stability of the system,so the BN clusters may be expected to be prepared in the laboratory;from the charge distribution of the cluaters the active site of the molecules can be predicted in chemical reaction in laboratory.

Key words: [4,6]-fullerene, BN clusters, structure, stability

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