Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (3): 458.

• Articles • Previous Articles     Next Articles

Theoretical Studies on the Structure and Vibrational Spectrum of N@C60

GE Mao-Fa, FENG Ji-Kang, CUI Meng, TIAN Wei-Quan REN Ai-Min, SUN Xiu-Yun, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1998-09-10 Online:1999-03-24 Published:1999-03-24

Abstract: The geometry of N@C60 was optimized by using ab initio Unrestricted Hartree-Fock method. The results show that nitrogen is in the center of the cage in the form of atom basically, but there are some interactions between nitrogen atom and carbon cage. That is in agreement with the experimental results. We further calculated the vibrational spectrum of N@C60 and compared it with C60.

Key words: N@C60, Electronic structure, Vibrational spectrum

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