Ricardo Fernández-Perea

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He-Mg pair potentials is also presented, as an improvement of the approximation using isolated He-Mg pairs.

Microscopic dynamics in simple liquids: a clue to understanding the basic thermodynamics of the liquid state

The advent of inelastic x-ray scattering techniques has prompted a reawakened interest in the dynamics of simple liquids. Such studies are often carried out using simplified models to account for the stochastic dynamics that give rise to quasielastic scattering. The vibrational and diffusive dynamics of molten potassium are studied here by an experiment using neutron scattering and are shown to provide some clues to understand the basic thermodynamics of the liquid state. The findings reported here suggest ways in which the true complementarity of neutron and x-ray scattering may be profitably exploited.

Collective excitations in liquid D2 confined within the mesoscopic pores of a MCM-41 molecular sieve

We present a comparative study of the excitations in bulk and liquid

Glassy dynamics of a kinetically constrained model: a direct comparison with experiment

{\mathrm{D}}_{2}

Quantitative evaluation of the effects of positional versus orientational disorder on the scattering of acoustic phonons in disordered matter

confined within the pores of MCM-41. The material (Mobile Crystalline Material-41) is a silicate obtained by means of a template that yields a partially crystalline structure composed by arrays of nonintersecting hexagonal channels of controlled width having walls made of amorphous

Implanted muon spin spectroscopy on 2-O-adamantane: a model system that mimics the liquidglasslike transitions

{\mathrm{SiO}}_{2}

Ab-initio-Driven Atomistic Simulations of the Deposition and Aggregation of Nanoscale Metal Particles on Carbon-Based Surfaces at Room Temperature

. Its porosity was characterized by means of adsorption isotherms and found to be composed by a regular array of pores having a narrow distribution of sizes with a most probable value of

Implanted muon spin spectroscopy on 2-O-adamantane: a model system that mimics the liquid

2.45\phantom{\rule{0.3em}{0ex}}\mathrm{nm}

\longrightarrow

. The assessment of the precise location of the sample within the pores is carried out by means of pressure isotherms. The study was conducted at two pressures which correspond to pore fillings above the capillary condensation regime. Within the range of wave vectors where collective excitations can be followed up

glasslike transitions

(0.3\ensuremath{\leqslant}Q\ensuremath{\leqslant}3.0\phantom{\rule{0.3em}{0ex}}{\mathrm{\AA{}}}^{\ensuremath{-}1})