A Theoretical Study of Lithium-intercalated Pristine and Doped Carbon Nanocones

Abstract

The energetic, geometric, and electronic structure of Li-adsorbed pristine, B- and N-doped carbon nanocones (B- and N-CNCs) were investigated by means of density functional theory. It was found that Li atom is strongly adsorbed above the center of pentagonal ring of the pristine CNC with the adsorption energy of −1.08 eV (at B3LYP/6-31G(d)) along with the charge transfer from Li to the CNC. After this process, the semiconductive CNC is transformed to an n-type one, so that its HOMO-LUMO energy gap (E_g) is reduced from 2.51 to 0.71 eV (at B3LYP/6-31G(d)). Doping semiconductive CNC with B or N atom also creates a p- or n-type semiconductive material, resulting in an increased conductance. B-doping improves the Li adsorption on the CNC, while N-doping hinders this process. It seems that Li atom acts as an electron-donor agent with n-type effect, and therefore, its adsorption on the B-CNC somewhat compensates the p-type effect of B-doping. On the contrary, the adsorption process on the N-CNC moderately promotes the n-type effect of N-doping, leading to more reduction in the E_g value.