▎ 摘　　要

An investigation into the interactions between Li and graphene patch (C48H18) was performed using first-principles calculations including B3LYP/6-31 G(d) and ROHF/6-31 G(d) levels of theory. These calculations determined two adsorption configurations, named bound and unbound configuration, which correspond to different separation distances between Li and graphene patch. The results show that when Li is adsorbed, the site on top of the hexagon (H position) is the most stable position. The 2s valence electrons of Li are partially transferred to graphene patch and the binding energy is -1.43eV at the H position for the bound configuration using the B3LYP method. This study indicates that it is more suitable on this scale to use the B3LYP method to deal with the interactions between adsorbed Li atom and graphene patch.