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Hydrogen on Graphene Under Stress: Molecular Dissociation and Gap Opening
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 resultingExpand
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Strong covalent bonding between two graphene layers
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).
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Bending modes, anharmonic effects, and thermal expansion coefficient in single-layer and multilayer graphene
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 negativeExpand
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First-principles calculation of the effect of stress on the chemical activity of graphene
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 thatExpand
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Crystal structure and electronic states of tripotassium picene
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 theExpand
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LEED-IV study of the rutile Ti O 2 ( 110 ) − 1 × 2 surface with a Ti-interstitial added-row reconstruction
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 aExpand
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Trapping of electrons near chemisorbed hydrogen on graphene
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 finiteExpand
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Characterization of silicon thin overlayers on rutile TiO2 (110)-(1x1)
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 photoelectronExpand
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Hydrogen in alpha-iron: stress and diffusion
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
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Quantum-mechanical analysis of the elastic propagation of electrons in the Au/Si system: Application to ballistic-electron-emission microscopy
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 aExpand
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