Influence of CO in the structural and electrical properties of Pt nanocontacts: comparison with H2 molecule addition.
Density-functional theory is used to determine the atomic structure and the zero-bias conductance of Pt nanocontacts upon CO addition. Three stable atomic configurations of the nanocontacts, in conjunction with a statistical analysis of their electrical response, are enough to explain the main features of the experimental conductance histograms. Remarkably, the role of nonlocal effects when approaching the exchange-correlation potential within density-functional theory turns out to be crucial for CO molecular-based systems. Finally, a comparison with H(2) molecule addition on Pt nanocontacts is presented.
García
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Instituto de Ciencia de Materiales, Universidad de Valencia, E-46071 Valencia, Spain. yamila.garcia@uv.es