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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. © Editorial office of Acta Physico-Chimica Sinica.
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Acta Physico - Chimica Sinica
ISSN: 1000-6818
Year: 2015
Issue: 5
Volume: 31
Page: 899-904
0 . 8 4 4
JCR@2015
1 0 . 8 0 0
JCR@2023
ESI HC Threshold:265
JCR Journal Grade:4
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