Interaction of a CO molecule with a Pt monoatomic chain: the top geometry

Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO molecule adsorbed in an on-top position. We find that the mai...

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Published in:arXiv.org 2008-09
Main Authors: Sclauzero, G, A Dal Corso, Smogunov, A, Tosatti, E
Format: Article
Language:English
Subjects:
Adsorption
Cobalt
Electronic structure
Mathematical analysis
Metal surfaces
Molecular chains
Nanowires
Platinum
Resistance
Spin-orbit interactions
Transition metals
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A Dal Corso
Smogunov, A
Tosatti, E
description Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO molecule adsorbed in an on-top position. We find that the main electronic molecule-chain interaction occurs via the \(5\sigma\) and \(2\pi^{\star}\) orbitals of the molecule, involved in a donation/back-donation process similar to that of CO on transition-metal surfaces. The ideal ballistic conductance of the monoatomic chain undergoes a moderate reduction by about 1.0 G_0 (from 4 G_0 to 3.1 G_0) upon adsorption of CO. By repeating all calculations with and without spin-orbit coupling, no substantial spin-orbit induced change emerges either in the chain-molecule interaction mechanism or in the conductance.
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subjects Adsorption
Cobalt
Electronic structure
Mathematical analysis
Metal surfaces
Molecular chains
Nanowires
Platinum
Resistance
Spin-orbit interactions
Transition metals
title Interaction of a CO molecule with a Pt monoatomic chain: the top geometry
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