The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N_2@C_(60))_2  

作　　者：高虹 朱卫华 唐春梅 耿芳芳 姚长达 徐云玲 邓开明 

机构地区：[1]College of Science,Hohai University [2]Department of Applied Physics,Nanjing University of Science and Technology

出　　处：《Chinese Physics B》2010年第11期368-371,共4页中国物理B（英文版）

基　　金：Project supported by the Special Foundation of National Natural Science (Grant No. 10947132);the Fundamental Research Funds for the Central Universities,the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University

摘　　要：The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer （N2@C60）2. Four N atoms sit at the cage centres in the form of two N2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from 6 to 10 eV are mainly influenced by the N2 molecules.The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer （N2@C60）2. Four N atoms sit at the cage centres in the form of two N2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from 6 to 10 eV are mainly influenced by the N2 molecules.

关 键 词：（C60）2 （N2@C60）2 dimer electronic property density functional 

分 类 号：O561[理学—原子与分子物理]