Electrochemical and electronic properties of nitrogen doped fullerene and its derivatives for lithium-ion battery applications

Abstract

ABSTRACT We have studied the redox potentials and electronic properties of C 60 and C 59 N using density functional theory method. It is found that doping C 60 with one nitrogen atom results in a slight increase in redox potential. Next, we have also studied C 59 N functionalized with various redox-active oxygen containing functional groups and strongly electron withdrawing functional groups. It is found that the intrinsic electronic structure of the molecule is the major determinant of the redox potential. Our DFT calculations show that the electron affinity to redox potential of functionalized C 59 N is correlated with the LUMO of the systems very well. This is the first systematic study on the redox properties and electronic structures of N-doped C 60 systems.