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

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.