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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Bibliographic Details
Main Authors: Sclauzero, G, Corso, A Dal, Smogunov, A, Tosatti, E
Format: Conference Proceeding
Language:English
Online Access:Get full text
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Summary: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 5s and 2p* 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 G0 (from 4 G0 to 3.1 G0) 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.
ISSN:0094-243X
DOI:10.1063/1.2947683