Physics – Condensed Matter – Materials Science
Scientific paper
2005-05-23
Phys. Rev. B 72, 125424 (2005)
Physics
Condensed Matter
Materials Science
7 pages, 4 figures, submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.72.125424
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.
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