Citation: 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 Physico-Chimica Sinica, ;2015, 31(5): 899-904. doi: 10.3866/PKU.WHXB201503201 shu

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

1.
1 School of Materials and Metallurgy, Inner Mon lia University of Science and Technology, Baotou 014010, Inner Mong l Autonomous Region, P. R. China;
2 Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China

Received Date: 24 November 2014
Available Online: 20 March 2015
Fund Project: 内蒙古科技大学材料与冶金学院青年人才孵化器基金(2014CY012) (2014CY012) 内蒙古自治区高等学校科学技术研究项目基金(NJZZ13128) (NJZZ13128)内蒙古自治区自然科学基金(2014BS0507)资助项目 (2014BS0507)

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.
- Fullerene,
- Doping,
- Curvature theory,
- Stability,
- Electronic structrue
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Stability of Doped C₅₀ and C₇₀ Based on Curvature and Electronic Structures