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论文类型：期刊论文

发表时间：2008-07-01

发表刊物：JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物：SCIE、EI

卷号：5

期号：7

页面范围：1306-1309

ISSN号：1546-1955

关键字：Endohedral Fullerenes; Potential Energy Surface; Density Functional Theory

摘要：Density functional theory calculations were carried out to study the interaction between nitrogen atom and C-60 cage. The endohedral nitrogen atom is spin-polarized with a quartet spin state. The encapsulation of N atom into C-60 cage is exothermic with small incorporation energy of 0.039 eV. Representative patch method was employed to generate the potential energy surface (PES). Comparison of the five representative potential energy curves shows the complicated nature of the nitrogen-fullerene interaction. The computed energy barrier for the penetration of the N atom through a six-membered ring on the fullerene surface is about 19 eV.