Interaction of a CO molecule with a Pt monatomic wire: electronic structure and ballistic conductance

Abstract

We carry out a first-principles density functional study of the interaction between a monatomic Pt wire and a CO molecule, comparing the energy 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/back-donation process similar to that occurring when CO adsorbs on transition-metal surfaces, a picture which remains valid also in 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, but 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.

12 pages, 12 figures; figure misplacement and minor syntax issues fixed, some references updated and corrected

References in corpus (10)

• Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudo-potentials
• Evidence of spontaneous spin polarized transport in magnetic nanowires
• Stretching dependence of the vibration modes of a single-molecule Pt-H2-Pt bridge
• Absence of magnetically-induced fractional quantization in atomic contacts
• Magnetic phenomena in 5d transition metal nanowires
• Benchmark density functional theory calculations for nano-scale conductance
• Evidence for a single hydrogen molecule connected by an atomic chain
• Effect of bonding of a CO molecule on the conductance of atomic metal wires
• Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
• Ballistic conductance of Ni nanowire with a magnetization reversal

Cited by in corpus (7)

• Probing the Orbital Origin of Conductance Oscillations in Atomic Chains
• Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity
• Modeling 1D structures on semiconductor surfaces: Synergy of theory and experiment
• Interaction of CO with an Au monatomic chain at different strains: electronic structure and ballistic transport
• Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study
• CO adsorption on Pt induced Ge nanowires
• First-principles molecular transport calculation for the benzenedithiolate molecule