Chi Mei, Zhang Zhuxia, Han Peide, Fang Xiaohong, Jia Wei, Dong Hongbiao, Xu Bingshe
Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Ministry of Education, Taiyuan, People's Republic of China.
J Mol Model. 2008 Jun;14(6):465-70. doi: 10.1007/s00894-008-0304-1. Epub 2008 Apr 15.
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.
采用广义梯度近似（GGA）下的密度泛函理论（DFT）研究了稀土金属富勒烯Eu@C72的几何结构和电子结构。几何优化结果表明，Eu最有利的内包位置是在σ(v)平面上沿着C2轴偏离中心，指向两个五边形融合处的(5, 5)键。电子结构计算表明，Eu中的两个6s电子转移到C72的最低未占据分子轨道，而4f电子仍保留在Eu中。
