Unraveling the electrical conduction of C-40 quasi-fullerene molecular junction

摘要

In this paper, we present the state of art theoretical calculations of charge transport through quasi-fullerene molecule C40 coupled rigidly between two 3D gold electrodes by applying different electro-chemical potentials. The methodology we adopted has been based on density functional theory approach combined with Keldysh's non-equilibrium Green's function (NEGF) framework suggested for mesoscopic systems. The results exhibited by this molecular junction confirmed it to be highly metallic and showed prominent conduction of the order of twice of the quantum conductance, i.e., 2~*G_0 at zero bias. Our results are consistent with theoretical predictions in ab initio calculations with some variants of quasi-fullerenes.