Ab initio investigations of the charge transport properties of endohedral M@C20 (M= Na and K) metallofullerenes

Using density functional theory and quantum transport calculations based on nonequilibum Green's function formalism, we investigate the charge transport properties of endohedral M@C₂₀ (M= Na and K) metallofullerenes. Our results show that the conductance of C₂₀ fullerene can be obviously improved by insertion of alkali atom at its centre. Both linear and nonlinear sections are found on the I-V curves of the Au-M@C₂₀-Au two-probe systems. The novel negative differential resistance behaviour is also observed in Na@C₂₀ molecule but not in K@C₂₀.