Ab initio scrutiny of endohedral C20 fullerenes implanted in between gold electrodes.

Using the smallest non-classical fullerene, we investigate the impact of endohedral fullerene molecules on the quantum transport through molecular junctions, and then compared this with the pure C20-based molecular junction. By employing the density functional theory combined with the non-equilibrium Green's function, we contemplated different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density and their charge transfer. A knowledge of these physical parameters is necessary in order to calculate current and conductance computed using Landauer-Büttiker formalism. The molecule-electrode coupling influenced by endohedral molecules affects junction devices in a unique manner. We observe that the highest quantum transport is possible in an Au-N@C20-Au and Au-O@C20-Au junction device, and is even higher than that of the intrinsic C20 fullerene junction. Another notable observation is that the F@C20 molecule exhibits the least conducting nature, being even lower than that of the endohedral molecule formed by inserting the noble element, neon. Graphical abstract Electrical characteristics of Endohedral fullerene junctions.