Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (2): 297.

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Quantum Chemical Study on N60

LI Song1, QU Hong2, LI Qian-Shu1,2   

  1. 1. College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871;
    2. School of Chenticul Engineering and Materials Science of Beijing Institute of Technology;
    3. National laboratotry of Theotetiictl crud Conrptctional Chemistry of Iilin University
  • Received:1996-08-05 Online:1997-02-24 Published:1997-02-24

Abstract: The structure of cage molecule N60 has been calculated by using ab initio method at 6-31Glevel.The optimized stable geometrical structure of N60 is concave cage with twelve concave-down atoms in the cage.The results of electronic structure calculations can be used for explaining the formation of the concave N60 cage.

Key words: N60, Ab initio method, S6 configuration

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