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Geometric and Electronic Properties of Metallofullerene Fe@C 60 †
Author(s) -
Tang ChunMei,
Deng KaiMing,
Yang JinLong,
Wang Xin
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690213
Subject(s) - metallofullerene , chemistry , atom (system on chip) , magnetic moment , density functional theory , electronic structure , reactivity (psychology) , crystallography , carbon atom , center (category theory) , atomic physics , computational chemistry , ring (chemistry) , fullerene , condensed matter physics , physics , medicine , alternative medicine , organic chemistry , pathology , computer science , embedded system
The generalized gradient approximation (GGA) based on density functional theory (DFT) was used to analyze the structural and electronic properties of Fe@C 60 and C 59 Fe for comparison. Among the six possible optimized geometries of Fe@C 60 , the most favorable endohedral site of Fe atom is under the center of a hexagon ring, i.e. , Fe@C 60 ‐6. The Energy gap ( E g ) of Fe@C 60 ‐6 is smaller than those of C 59 Fe and C 60 , indicating the higher chemical reactivity. The magnetic moment of Fe atom in Fe@C 60 ‐6 is preserved to some extent though there is the hybridization between the Fe atom and C atoms of the cage, in contrast to the completely quenched magnetic moment of the Fe atom in C 59 Fe.
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