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.

7 pages, 4 figures, submitted to Phys. Rev. B

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• Probing electronic excitations in molecular conduction
• Transport in magnetically ordered Pt nanocontacts
• Electronic transport through a C${}_{60}$ molecular bridge: The role of single and multiple contacts
• Conductance of a quantum point contact based on spin-density-functional theory
• Theory of high bias Coulomb Blockade in ultrashort molecules
• Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory
• A multideterminant assessment of mean field methods for the description of electron transfer in the weak coupling regime
• Interacting electrons in the Aharonov-Bohm interferometer
• Rectification by charging -- the physics of contact-induced current asymmetry in molecular conductors
• Ab-initio formulation of the 4-point conductance of interacting electronic systems
• Spin polarization in modulation-doped GaAs quantum wires
• On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited