First-principles study of structure and quantum transport properties of C20 fullerene

Abstract

Using first-principles density-functional theory and nonequilibrium Green's function formalism for quantum transport calculation, we study the electronic and transport properties of C(20) fullerene molecule. Our results show that the equilibrium conductance of C(20) molecule is near 1G(0). It is found that the I-V curve displays a linear region centered about V = 0 and nonlinear behavior under higher bias voltages and an obvious negative differential resistance phenomenon in a certain bias voltage range. The mechanism for the negative differential resistance behavior of C(20) is suggested. The present findings could be helpful for the application of the C(20) molecule in the field of single molecular devices or nanometer electronics.