Ab initio study of fullerene based single molecule nano junctions

Abstract

In this paper, we explored various fullerene molecules (C20 and impurity added C20) based single molecule nano-junctions using ab initio framework with density functional theory (DFT). In coulomb regime, various fullerenes are placed over the dielectric, in between source and drain for weaker coupling. The HOMO, LUMO values, charge stability diagrams and total energy vs. gate voltage of pristine and impurity added fullerene nano-junction (IAF) are studied. The conductive behaviour of pristine and IAF in coulomb blockade regime are addressed. This work features the fullerene based materials in molecular nano-junctions for ultrahigh speed switching and sensing applications.