Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (10): 1647-1651.doi: 10.3866/PKU.WHXB20071030

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Structures and Stabilities of Boron/Nitrogen-Doped Fullerene C20

LIANG Yun-Xiao; SHUI Miao; LI Rong-Sheng   

  1. College of Materials Science and Chemical Engineering, Ningbo University, Ningbo 315211, Zhejiang Province, P. R. China
  • Received:2007-03-14 Revised:2007-05-18 Published:2007-10-01
  • Contact: LIANG Yun-Xiao

Abstract: The geometries of various isomers of heterofullerenes C20-2nX2n (X=B, N; n=1, 2, 3, 4) were fully optimized at the B3LYP/6-31G* density functional level of theory, and the corresponding frequency calculations at the same level were used to characterize the ground state structures. The substitutional patterns, electronic structure, strain, and aromaticity of these heterofullerenes have been investigated. In general, nitrogen doping could not significantly decrease the strain of the cage. The strain of C12N8 was even larger than that of C20, this nitrogen analogue was extraordinarily unstable. The two most stable isomers of C18B2, 1,14-C18B2 and 1,3-C18B2, both have large HOMO-LUMO gaps and binding energies. They were highly aromatic. The strains of these two molecules were very small, compared with that of C20.1,14-C18B2 and 1,3-C18B2 were predicted to be highly stable small heterofullerenes, these two configurational isomers could be distinguished fromeach other by their IR spectra.

Key words: Fullerene C20, Boron- or nitrogen-doped, Structure, Stability, Density functional theory