Theoretical investigation on the insertion mechanism and electronic properties of rare gases endohedral fullerene

摘要：

A systematic DFT investigation has been conducted to explore the structures and electronic properties of rare gas endofullerene X@C60 (X=He, Ne, Ar, Kr, Xe) at the BP/DNP ,PBE plane-wave pseudopotentials level of theory.The theoretical calculations indicated:(i) At the level of PBE plane-wave pseudopotentials, the energy barriers of He, Ne, Ar, Kr and Xe penetrating carbon ring are 11.64 eV, 34.36 eV,53.92 eV, 69.72 eV and 106.85 eV, respectively; (ii) A series of single point energies calculations at the level of BP/DNP, the energy barriers of He, Ne, Ar, Kr and Xe inserting C60 are 10.74 eV, 24.35 eV, 39.35 eV, 49.38 eV, and 69.85 eV, respectively;(iii) Transition state optimization of the maximum-energy structure at the level of BP/DNP, the energy barriers are 9.68eV, 11.58eV, 13.87eV, 15.03eV and 17.03eV,. The electronic properties of Ne2@C60 and Ne3@C60endohedral fullerene were investigated comparing with C60.

关键词： Endohedral fullerene Rare gases Plane-wave-pseudopotentials Fukui function

作者: 谭碧生 彭汝芳 李鸿波 金波 楚士晋

作者单位: 西南科技大学材料学院,四川绵阳621010 西南科技大学材料学院,四川绵阳621010;中国工程物理研究院化工材料研究所,四川绵阳 621900

会议类型: 国际会议

会议名称: 第六届中国国际纳米科技研讨会

会议地点: 成都

会议语种:英文

在线出版日期: 2007-11-19（万方平台首次上网日期，不代表论文的发表时间）