Influence of CO in the structural and electrical properties of Pt nanocontacts: comparison with H2 molecule addition.

6533b861fe1ef96bd12c4f0d

RESEARCH PRODUCT

Influence of CO in the structural and electrical properties of Pt nanocontacts: comparison with H2 molecule addition.

subject

Condensed matter physics Chemical physics Chemistry General Physics and Astronomy Conductance Molecule Density functional theory Statistical analysis Physical and Theoretical Chemistry

description

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.

year	journal	country	edition	language
2009-07-07	The Journal of chemical physics

10.1063/1.3158606 https://pubmed.ncbi.nlm.nih.gov/19586112

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