189 citations · 503 across the 12 of their papers we have counts for
12 papers
Role of Rotations on Surface Diffusion of Water Trimers on Pd\{111\}
Victor A. Ranea, P. L. de Andres
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in…
Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
P. L. de Andres, F. Guinea, M. I. Katsnelson
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural mod…
One-Dimensional Potential Model for Image States on Free-Standing Graphene
P. L. de Andres, P. M. Echenique, A. Rivacoba
In the framework of the non-local dielectric theory the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study im…
Ab-initio molecular dynamics simulation of hydrogen diffusion in -iron
J. Sanchez, F. Fullea, M. C. Andrade +1
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in -iron. H…
Characterization of silicon thin overlayers on rutile \ce{TiO2} (110)-(1x1)
J. Abad, C. Gonzalez, P. L. de Andres +1
Silicon thin films for coverages () between 0.3 and 3 monolayers have been grown on rutile \ce{TiO2}(110)-(1x1) at room temperature and studied by x-ray and ultra-violet photoel…
Cubic to hexagonal iron phase transition promoted by interstitial hydrogen
A. Castedo, J. Sanchez, J. Fullea +2
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The…