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 – Published 5 April 2012

Abstract

We study the energetics, the electronic structure, and the ballistic transport of an infinite Au monatomic chain with an adsorbed CO molecule. We find that the bridge adsorption site is energetically favored with respect to the atop site, both at the equilibrium Au-Au spacing of the chain and at larger spacings. Instead, a substitutional configuration requires a very elongated Au-Au bond, well above the rupture distance of the pristine Au chain. The electronic structure properties can be described by the Blyholder model, which involves the formation of bonding/antibonding pairs of 5σ and 2π states through the hybridization between molecular levels of CO and metallic states of the chain. In the atop geometry, we find an almost vanishing conductance due to the 5σ antibonding states giving rise to a Fano-like destructive interference close to the Fermi energy. In the bridge geometry, instead, the same states are shifted to higher energies and the conductance reduction with respect to pristine Au chain is much smaller. We also examine the effects of strain on the ballistic transport, finding opposite behaviors for the atop and bridge conductances. Only the bridge geometry shows a strain dependence compatible with the experimental conductance traces.

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  • Received 13 September 2011

DOI:https://doi.org/10.1103/PhysRevB.85.165411

©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

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 (2012)

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Vol. 85, Iss. 16 — 15 April 2012

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