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 5σ and 2π⋆ 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.
@article{arxiv.0809.0630,
title = {Interaction of a CO molecule with a Pt monoatomic chain: the top geometry},
author = {G. Sclauzero and A. Dal Corso and A. Smogunov and E. Tosatti},
journal= {arXiv preprint arXiv:0809.0630},
year = {2009}
}
Comments
4 pages, 2 figures, in proceedings of Frontiers of Fundamental and Computational Physics