Interaction Between an Endohedral N Atom and a C<SUB>60</SUB> Fullerene Cage by Density Functional Theory

Abstract

Interaction Between an Endohedral N Atom and a C60 Fullerene Cage by Density Functional Theory Xin Yue1, Jijun Zhao2 ∗, Ce Hao1, Wenxiu Ren1, and Jieshan Qiu1 1State Key Laboratory of Fine Chemicals, Carbon Research Laboratory, School of Chemical Engineering, Center for Nano-Materials and Science, Dalian University of Technology, Dalian 116024, China 2State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China