Author pages are created from data sourced from our academic publisher partnerships and public sources.
- Publications
- Influence
Hydrogen on Graphene Under Stress: Molecular Dissociation and Gap Opening
- Hayley McKay, D. Wales, S. Jenkins, J. Vergés, P. D. Andres
- Materials Science, Physics
- 22 February 2010
Density-functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting… Expand
Strong covalent bonding between two graphene layers
- P. D. Andres, R. Ramírez, J. Vergés
- Materials Science, Physics
- 31 July 2007
Financed by CICYT under contracts MAT-2005-3866, MAT-2006-03741, FIS-2006-12117-C04-03,NAN-2004-09183-C10-08. We acknowledge the use of the Spanish Supercomputing Network and the CTI (CSIC).
Bending modes, anharmonic effects, and thermal expansion coefficient in single-layer and multilayer graphene
- P. D. Andres, F. Guinea, M. Katsnelson
- Materials Science, Physics
- 21 June 2012
We present a simple analytical approach to study anharmonic effects in single-layer, bilayer, and multilayer graphene. The coupling between in-plane and out-of-plane modes leads to negative… Expand
First-principles calculation of the effect of stress on the chemical activity of graphene
- P. D. Andres, J. Vergés
- Physics, Chemistry
- 31 October 2008
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects σ and π bonds and the resulting change in the chemical activity. Stress affects more strongly π bonds that… Expand
Crystal structure and electronic states of tripotassium picene
- P. D. Andres, A. Guijarro, J. Vergés
- Materials Science, Physics
- 29 October 2010
The crystal structure of potassium doped picene with an exact stoichiometry (K3picene) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the… Expand
LEED-IV study of the rutile Ti O 2 ( 110 ) − 1 × 2 surface with a Ti-interstitial added-row reconstruction
- M. Blanco-Rey, J. Abad, +5 authors P. D. Andres
- Physics
- 9 February 2007
Upon sputtering and annealing in UHV at $\ensuremath{\sim}1000\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, the rutile $\mathrm{Ti}{\mathrm{O}}_{2}(110)$ surface undergoes a… Expand
Trapping of electrons near chemisorbed hydrogen on graphene
- J. Vergés, P. D. Andres
- Materials Science, Physics
- 3 February 2010
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 simulated both finite… Expand
Characterization of silicon thin overlayers on rutile TiO2 (110)-(1x1)
- J. Abad, C. González, P. D. Andres, E. Román
- Physics
- 11 October 2010
Silicon thin films for coverages ($\theta$) 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 photoelectron… Expand
Hydrogen in alpha-iron: stress and diffusion
- J. Sánchez, J. Fullea, C. Andrade, P. D. Andres
- Physics
- 9 May 2008
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe.… Expand
Quantum-mechanical analysis of the elastic propagation of electrons in the Au/Si system: Application to ballistic-electron-emission microscopy
- K. Reuter, P. D. Andres, F. García-Vidal, D. Šestović, F. Flores, K. Heinz
- Physics
- 1 May 1998
We present a Green’s-function approach based on a linear combination of atomic orbitals scheme to compute the elastic propagation of electrons injected from a scanning tunneling microscope tip into a… Expand