Chinese Science Bulletin

, Volume 48, Issue 11, pp 1102–1107 | Cite as

Structure and stability of boron nitride cages

  • Haishun Wu
  • Xiaohong Xu
  • Haijun Jiao
  • Fuqiang Zhang
  • Jianfeng Jia


The structure and energy of boron nitrides (BN)n (n = 10−41), have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/6-31G* level of theory. Among these, the Th, symmetrical (BN)12 cluster has been confirmed to be the most stable cage on the basis of the calculated disproportation energy and binding energy per BN unit.


(BN)n cage boron nitride structure and stability 


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Copyright information

© Science in China Press 2003

Authors and Affiliations

  • Haishun Wu
    • 1
  • Xiaohong Xu
    • 1
  • Haijun Jiao
    • 1
  • Fuqiang Zhang
    • 1
  • Jianfeng Jia
    • 1
  1. 1.Department of ChemistryShanxi Normal UniversityLinfenChina

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