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We have performed first-principles calculations for the mechanic and electricproperties of pure Pt nano-contacts and a Pt contact with a single CO moleculeadsorbed. For the pure Pt contacts we see a clear difference between pointcontacts and short chains in good agreement with experiments. We identify atilted bridge configuration for the Pt-CO-Pt contact, which is stable and has aconductance close to $0.5G_0$ ($G_0=2e^2/h$), and we propose that thisstructure is responsible for an observed peak at $0.5G_0$ in the conductancehistogram for Pt exposed to a CO gas. We explain the main features of thetransmission function for the Pt-CO-Pt contact, and show that the conductanceis largely determined by the local $d$-band at the Pt apex atoms.Comment: 8 pages, 7 figure

physical review. b, condensed matter and materials physics

Electron transport in a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Pt</mml:mi><mml:mtext>−</mml:mtext><mml:mi>CO</mml:mi><mml:mtext>−</mml:mtext><mml:mi>Pt</mml:mi></mml:mrow></mml:math>nanocontact: Density functional theory calculations

Electron transport in aPt−CO−Ptnanocontact: Density functional theory calculations