papers
Publications (3)
cond-mat.mtrl-sci2008
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-sci2009
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
cond-mat.mtrl-sci2008
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…