Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations

Abstract

We have performed first-principles calculations for the mechanic and electric properties of pure Pt nano-contacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts and short chains in good agreement with experiments. We identify a tilted bridge configuration for the Pt-CO-Pt contact, which is stable and has a conductance close to $0.5G_0$ ($G_0=2e^2/h$), and we propose that this structure is responsible for an observed peak at $0.5G_0$ in the conductance histogram for Pt exposed to a CO gas. We explain the main features of the transmission function for the Pt-CO-Pt contact, and show that the conductance is largely determined by the local $d$-band at the Pt apex atoms.

arXiv comment8 pages, 7 figures

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Cited by in corpus (10)

• Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
• Benchmark density functional theory calculations for nano-scale conductance
• Effect of bonding of a CO molecule on the conductance of atomic metal wires
• The molecular signature of highly conductive metal-molecule-metal junctions
• Probing the Orbital Origin of Conductance Oscillations in Atomic Chains
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• Platinum atomic contacts: from tunneling to contact