▎ 摘　　要

To understand the effect of lithium doping on graphene nanoribbons, Li-doped armchair graphene nanoribbons (AGNRs) are investigated using the local density approximation based on density function theory. The charge density, electronic energy band and density of states of bare, H terminated and Li-doped AGNRs are calculated. Our results indicate the charge density is transferred between C and Li atoms, and mainly located on the Li atom. The one-edge Li-doped AGNRs have the lowest formation energy. It can be predicted that one-edge Li-doped AGNRs is more close to the practice, while both-edge Li-doping is not so stable. The project density of states is calculated which reveals that the localization and hybridization between C-2p and Li-2s, 2p electronic states are much stronger in the conduction band. It causes the Fermi level is located on the conduction band so that the AGNRs become into metallic. (C) 2013 Elsevier Ltd. All rights reserved.