Geometric and electronic structures of new endohedral fullerenes: Eu@C72.
The geometric and electronic structures of rare earth metallofullerenes Eu@C72 were investigated using density functional theory (DFT) within a generalized gradient approximation (GGA). The geometric optimization revealed that the most favorable endohedral site for Eu is off-center along the C2 axis on the sigma(v) plane pointing to the (5, 5) bond at the fusion of two pentagons. Calculations for electronic structures show that two 6s electrons in Eu transfer to the lowest-unoccupied-molecular orbitals of C72 while 4f electrons remain in Eu.
Chi
Mei
M
Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Ministry of Education, Taiyuan, People's Republic of China.
Zhang
Zhuxia
Z
Han
Peide
P
Fang
Xiaohong
X
Jia
Wei
W
Dong
Hongbiao
H
Xu
Bingshe
B
D004583:Electrons; D005063:Europium / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*
D037741:Fullerenes; D009942:Organometallic Compounds; D005063:Europium