Geometric and Electronic Properties of Metallofullerene Fe@C60  

作　　者：唐春梅 邓开明 杨金龙 汪信 

机构地区：[1]Department of Applied Physics and Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China [2]Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, Anhui 230032, China

出　　处：《Chinese Journal of Chemistry》2006年第9期1133-1136,共4页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （No. 10174039） and Jiangsu Natural Science Foundation （No. BK2002099）. Dedicated to Professor Xikui Jiang on the occasion of his 80th birthday.

摘　　要：The generalized gradient approximation （GGA） based on density functional theory （DFT） was used to analyze the structural and electronic properties of Fe@C60 and C59Fe for comparison. Among the six possible optimized geometries of Fe@C60, the most favorable endohedral site of Fe atom is under the center of a hexagon ring, i.e., Fe@C60-6. The Energy gap （Eg） of Fe@C60-6 is smaller than those of C59Fe and C60, indicating the higher chemical reactivity. The magnetic moment of Fe atom in Fe@C60-6 is preserved to some extent though there is the hybridization between the ge atom and C atoms of the cage, in contrast to the completely quenched magnetic moment of the Fe atom in C59Fe.The generalized gradient approximation （GGA） based on density functional theory （DFT） was used to analyze the structural and electronic properties of Fe@C60 and C59Fe for comparison. Among the six possible optimized geometries of Fe@C60, the most favorable endohedral site of Fe atom is under the center of a hexagon ring, i.e., Fe@C60-6. The Energy gap （Eg） of Fe@C60-6 is smaller than those of C59Fe and C60, indicating the higher chemical reactivity. The magnetic moment of Fe atom in Fe@C60-6 is preserved to some extent though there is the hybridization between the ge atom and C atoms of the cage, in contrast to the completely quenched magnetic moment of the Fe atom in C59Fe.

关 键 词：Fe@C60 C59Fe C60 density functional theory endohedral fullerene 

分 类 号：O635.1[理学—高分子化学] O634[理学—化学]