First-principles study of transport properties of endohedral Li@C20 metallofullerene

The transport properties of the endohedral Li@C20 metallofullerene are studied using density functional non-equilibrium Green’s function method. The equilibrium conductance of Li@C20 metallofullerene becomes larger than that of the empty C20 fullerene molecule. The I–V curve under low-bias voltage shows the characteristic of metallic behavior; another, the novel negative differential resistance behavior is also observed. It is found that the doping effect of Li atom significantly changes the transport properties of C20 fullerene.