Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (5): 899-904.doi: 10.3866/PKU.WHXB201503201

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Stability of Doped C50 and C70 Based on Curvature and Electronic Structures

BAO Jin-Xiao1, WANG Xiao-Xia1, WU Tong-Wei1, JIA Gui-Xiao1, ZHANG Yong-Fan2   

  1. 1 School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Monggol Autonomous Region, P. R. China;
    2 Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China
  • Received:2014-11-24 Revised:2015-03-20 Published:2015-05-08
  • Contact: JIA Gui-Xiao E-mail:guixiao.jia@163.com
  • Supported by:

    The project was supported by the Talent Incubation Funding of School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, China (2014CY012), Research Projects of Inner Mongolia Colleges and Universities, China (NJZZ13128), and Natural Science Foundation of Inner Mongolia, China (2014BS0507).

Abstract:

The doping energies and electronic structures of B, N, Si, P, and Co in C50 and C70 were investigated using the density functional theory (DFT)-B3LYP/6-31G* method, and the structural stabilities of doped fullerenes were investigated based on curvature theory and the electronic structures. The calculated results showed that the doping energies decreased with increasing curvature, and increased with increasing atomic radius of the doping species. Doping with B, N, P, and Co stabilized the C50 structure. However, doping with B and N was disadvantageous for the structural stability of C70. The doping reactivities were mainly determined by the curvature and related to the percentage of nonequivalent carbon atoms in the highest occupied molecular orbital (HOMO), and a large percentage was beneficial for the doping stability. In addition, whether the doped atoms accepted or lost electrons depended on their electronegativity. This work will be helpful for the stabilization of fullerene structures in experiment.

Key words: Fullerene, Doping, Curvature theory, Stability, Electronic structrue

MSC2000: 

  • O641