Electromechanical Characteristics by a Vertical Flip of C₇₀ Fullerene Prolate Spheroid in a Single-Electron...

In this study, the B3LYP hybrid density functional theory was used to investigate the electromechanical characteristics of C₇₀ fullerene with and without point charges to model the effect of the surface of the gate electrode in a C₇₀ single-electron transistor (SET). To understand electron tunneling through C₇₀ fullerene species in a single-C₇₀ transistor, descriptors of geometrical atomic structures and frontier molecular orbitals were analyzed. The findings regarding the node planes of the lowest unoccupied molecular orbitals (LUMOs) of C₇₀ and both the highest occupied molecular orbitals (HOMOs) and the LUMO of the C₇₀ anion suggest that electron tunneling of pristine C₇₀ prolate spheroidal fullerene could be better in the major axis orientation when facing the gate electrode than in the major (longer) axis orientation when facing the Au source and drain electrodes. In addition, we explored the effect on the geometrical atomic structure of C₇₀ by a single-electron addition, in which the maximum change for the distance between two carbon sites of C₇₀ is 0.02 Å.