257 citations · 1.3k across the 35 of their papers we have counts for
6 papers · 1 filter
Hydrogen on graphene under stress: Molecular dissociation and gap opening
Hayley McKay, David J. Wales, S. J. Jenkins +2
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties…
Trapping of electrons near chemisorbed hydrogen on graphene
J. A. Verges, P. L. de Andres
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulate…
Electronic transport and vibrational modes in the smallest molecular bridge: H2 in Pt nanocontacts
Yamila Garcia, J. J. Palacios, E. San Fabian +3
We present a state-of-the-art first-principles analysis of electronic transport in a Pt nanocontact in the presence of H2 which has been recently reported by Smit et al. in Nature…
First-principles phase-coherent transport in metallic nanotubes with realistic contacts
J. J. Palacios, A. J. Perez-Jimenez, E. Louis +2
We present first-principles calculations of phase coherent electron transport in a carbon nanotube (CNT) with realistic contacts. We focus on the zero-bias response of open metalli…
Analysis of Scanning Tunneling Spectroscopy Experiments from First Principles: the Test Case of C60 Adsorbed on Au(111)
A. J. Perez-Jimenez, J. J. Palacios, E. Louis +2
We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Mic…
A first-principles approach to electrical transport in atomic-scale nanostructures
J. J. Palacios, A. J. Perez-Jimenez, E. Louis +2
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and inte…