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Abstract: We carry out a first-principles density functional study of the interactionbetween a monatomic Pt wire and a CO molecule, comparing the energy ofdifferent adsorption configurations bridge, on top, substitutional, and tiltedbridge and discussing the effects of spin-orbit SO coupling on theelectronic structure and on the ballistic conductance of two of these systemsbridge and substitutional. We find that, when the wire is unstrained, thebridge configuration is energetically favored, while the substitutionalgeometry becomes possible only after the breaking of the Pt-Pt bond next to CO.The interaction can be described by a donation-back-donation process similar tothat occurring when CO adsorbs on transition-metal surfaces, a picture whichremains valid also in presence of SO coupling. The ballistic conductance of thetipless nanowire is not much reduced by the adsorption of the molecule on thebridge and on-top sites, but shows a significant drop in the substitutionalcase. The differences in the electronic structure due to the SO couplinginfluence the transmission only at energies far away from the Fermi level sothat fully- and scalar-relativistic conductances do not differ significantly.



Autor: G. Sclauzero 1, A. Dal Corso 1, A. Smogunov 2, E. Tosatti 1 and 2 1 SISSA-ISAS, 2 ICTP

Fuente: https://arxiv.org/







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