Interaction of a CO molecule with a Pt monatomic wire: Electronic structure and ballistic conductance (Articolo in rivista)

Type
Label
  • Interaction of a CO molecule with a Pt monatomic wire: Electronic structure and ballistic conductance (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Sclauzero, G; Dal Corso, A; Smogunov, A; Tosatti, E (2008)
    Interaction of a CO molecule with a Pt monatomic wire: Electronic structure and ballistic conductance
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Sclauzero, G; Dal Corso, A; Smogunov, A; Tosatti, E (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 78 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Sclauzero, Gabriele; Dal Corso, Andrea; Tosatti, Erio] SISSA ISAS, Int Sch Adv Studies, IT-34014 Trieste, Italy; [Sclauzero, Gabriele; Smogunov, Alexander; Tosatti, Erio] CNR INFM Democritos, IT-34014 Trieste, Italy; [Dal Corso, Andrea; Smogunov, Alexander; Tosatti, Erio] Int Ctr Theoret Phys, IT-34014 Trieste, Italy; [Smogunov, Alexander] Voronezh State Univ, Voronezh 394006, Russia (literal)
Titolo
  • Interaction of a CO molecule with a Pt monatomic wire: Electronic structure and ballistic conductance (literal)
Abstract
  • We carry out a first-principles density-functional study of the interaction between a monatomic Pt wire and a CO molecule, comparing the energies of different adsorption configurations (bridge, on top, substitutional, and tilted bridge) and discussing the effects of spin-orbit (SO) coupling on the electronic structure and on the ballistic conductance of two of these systems (bridge and substitutional). We find that when the wire is unstrained, the bridge configuration is energetically favored, while the substitutional geometry becomes possible only after the breaking of the Pt-Pt bond next to CO. The interaction can be described by a donation/backdonation process similar to that occurring when CO adsorbs on transition-metal surfaces, a picture which remains valid also in the presence of SO coupling. The ballistic conductance of the (tipless) nanowire is not much reduced by the adsorption of the molecule on the bridge and on-top sites. However, it shows a significant drop in the substitutional case. The differences in the electronic structure due to the SO coupling influence the transmission only at energies far away from the Fermi level so that fully and scalar-relativistic conductances do not differ significantly. (literal)
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