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

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

2005-12-07

arxiv.org/abs/cond-mat/0512138v1

Phys. Rev. B 73, 125424 (2006)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

8 pages, 7 figures

Scientific paper

10.1103/PhysRevB.73.125424

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.

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