基于曲率和电子结构的掺杂C50和C70富勒烯的稳定性研究

doi:10.3866/PKU.WHXB201503201

Abstract

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

BAO Jin-Xiao, WANG Xiao-Xia, WU Tong-Wei, JIA Gui-Xiao, ZHANG Yong-Fan. Stability of Doped C₅₀ and C₇₀ Based on Curvature and Electronic Structures[J]. Acta Phys. -Chim. Sin. 2015, 31(5), 899-904. doi: 10.3866/PKU.WHXB201503201

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

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