density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.mes-hall2012★ 10 cited
Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study
Gabriele Sclauzero, Andrea Dal Corso, Alexander Smogunov
CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop…
cond-mat.mes-hall2012★ 13 cited
Interaction of CO with an Au monatomic chain at different strains: electronic structure and ballistic transport
Gabriele Sclauzero, Andrea Dal Corso, Alexander Smogunov
We study the energetics, the electronic structure, and the ballistic transport of an infinite Au monatomic chain with an adsorbed CO molecule. We find that the bridge adsorption si…