物理化学学报Issue(5)：899-904,6.DOI:10.3866/PKU.WHXB201503201
基于曲率和电子结构的掺杂C50和C70富勒烯的稳定性研究
Stability of Doped C50 and C70 Based on Curvature and Electronic Structures
摘要
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 ful erenes 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 wil be helpful for the stabilization of ful erene structures in experiment.关键词
富勒烯/掺杂/曲率理论/稳定性/电子结构Key words
Ful erene/Doping/Curvature theory/Stability/Electronic structrue分类
化学化工引用本文复制引用
包金小,王晓霞,吴铜伟,贾桂霄,章永凡..基于曲率和电子结构的掺杂C50和C70富勒烯的稳定性研究[J].物理化学学报,2015,(5):899-904,6.基金项目
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).内蒙古科技大学材料与冶金学院青年人才孵化器基金(2014CY012),内蒙古自治区高等学校科学技术研究项目基金(NJZZ13128)和内蒙古自治区自然科学基金(2014BS0507)资助项目 （2014CY012）
