Geometric and Electronic Properties of Metallofullerene Fe@C 60

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 th...

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Veröffentlicht in:	Chinese journal of chemistry 2006-09, Vol.24 (9), p.1133-1136
Hauptverfasser:	Tang, Chun‐Mei, Deng, Kai‐Ming, Yang, Jin‐Long, Wang, Xin
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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