Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study

Gabriele Sclauzero, Andrea Dal Corso, and Alexander Smogunov
Phys. Rev. B 85, 165412 – Published 5 April 2012

Abstract

CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop adsorption sites of CO, finding that the bridge site is energetically favored at all strains studied here. Atop adsorption gives rise to an almost complete suppression of the ballistic conductance of the nanocontact, while adsorption at the bridge site results in a conductance value close to 0.6G0, in agreement with previous experimental data. We show that only the bridge site can qualitatively account for the evolution of the conductance as a function of the contact stretching observed in the experimental conductance traces. The numerical discrepancy between the theoretical and experimental conductance slopes is rationalized through a simple model for the elastic response of the metallic leads. We also verify that our conductance values are not affected by the specific choice of the nanocontact geometry by comparing two different atomistic models for the tips.

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  • Received 13 September 2011

DOI:https://doi.org/10.1103/PhysRevB.85.165412

©2012 American Physical Society

Authors & Affiliations

Gabriele Sclauzero1,2,*, Andrea Dal Corso1,2, and Alexander Smogunov2,3,4,†

  • 1International School for Advanced Studies (SISSA-ISAS), Via Bonomea 265, IT-34136 Trieste, Italy
  • 2IOM-CNR Democritos, Via Bonomea 265, IT-34136 Trieste, Italy
  • 3International Centre for Theoretical Physics (ICTP), Strada Costiera 11, IT-34151 Trieste, Italy
  • 4Voronezh State University, University Sq. 1, 394006 Voronezh, Russia

  • *Present address: Ecole Polytechnique Fédérale de Lausanne (EPFL), ITP-CSEA, CH-1015 Lausanne, Switzerland.
  • Present address: CEA Saclay, IRAMIS/SPCSI, Bat. 462, 91191 Gif sur Yvette, France.

See Also

Interaction of CO with an Au monatomic chain at different strains: Electronic structure and ballistic transport

Gabriele Sclauzero, Andrea Dal Corso, and Alexander Smogunov
Phys. Rev. B 85, 165411 (2012)

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Vol. 85, Iss. 16 — 15 April 2012

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