title: Geometric and electronic structures of new endohedral fullerenes: Eu@C72.
abstract: 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.
authors.affiliation: Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Ministry of Education, Taiyuan, People's Republic of China.
authors.forename: Mei
authors.initials: M
authors.lastname: Chi
authors.forename: Zhuxia
authors.initials: Z
authors.lastname: Zhang
authors.forename: Peide
authors.initials: P
authors.lastname: Han
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Fang
authors.forename: Wei
authors.initials: W
authors.lastname: Jia
authors.forename: Hongbiao
authors.initials: H
authors.lastname: Dong
authors.forename: Bingshe
authors.initials: B
authors.lastname: Xu
mesh_terms: D004583:Electrons; D005063:Europium / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D009942:Organometallic Compounds; D005063:Europium