density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.mtrl-sci2008★ 18 cited
Interaction of a CO molecule with a Pt monatomic wire: electronic structure and ballistic conductance
G. Sclauzero, A. Dal Corso, A. Smogunov +1
We carry out a first-principles density functional study of the interaction between a monatomic Pt wire and a CO molecule, comparing the energy of different adsorption configuratio…
cond-mat.mtrl-sci2008★ 1 cited
Interaction of a CO molecule with a Pt monoatomic chain: the top geometry
G. Sclauzero, A. Dal Corso, A. Smogunov +1
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 a…