Coulomb blockade in electron transport through a C$_{60}$ molecule from first principles

TL;DR

This paper demonstrates that first-principles quantum transport calculations can effectively describe Coulomb blockade phenomena in a gated C$_{60}$ molecule, highlighting the roles of electronic localization and spin.

Contribution

It introduces a first-principles approach to analyze Coulomb blockade in molecular transport, incorporating spin effects and electronic localization.

Findings

Conductance peaks as a function of gate voltage confirm Coulomb blockade behavior.

Hund's rule influences the sequence of conductance peaks.

First-principles scheme accurately captures electron-electron interactions in transport.

Abstract

We present results of spin-unrestricted first-principles quantum transport for a gated C$_{60}$ molecule weakly contacted to Al electrodes, making emphasis on the role played by the electronic localization and the spin degree of freedom. As expected, the conductance presents a series of peaks as a function of a gate voltage, demonstrating that transport in the Coulomb blockade regime can be properly treated within a first-principles scheme. A well-known manifestation of the interplay between Coulomb interaction and the spin degree of freedom in atoms and molecules, the Hund 's rule, determines the sequence of conductance peaks.