Electronic transport properties of doped Cfullerene

Abstract

Endohedral doping of small fullerenes like Caffects their electronic structure and increases their stability. The transport properties of Li@Csandwiched between two gold surfaces have been calculated using first-principles density functional theory and nonequilibrium Green's function formalism. The transmission curves, IV characteristics, and molecular projected self-consistent Hamiltonian eigenstates of both pristine and doped molecule are computed. The current across the junction is found to decrease upon Li encapsulation, which can be attributed to change in alignment of molecular energy levels with bias voltage.