Related papers: Chlorine adsorption on the Cu(111) surface
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
X-ray spectra of a significant fraction of cooling flow (CF) clusters of galaxies indicate the presence of a large column of ``cold'' absorbing gas. The physical nature of the absorbing medium remains a mystery. Searches for H I absorption…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
Nickel bulk, the low index surfaces and the adsorbate systems Ni(111) (root 3 x root3)-Cl, and Ni(111)(2 x 2)-K are studied with gradient corrected density functional calculations. It is demonstrated that an approach based on Gaussian type…
We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wave technique. A density functional calculation for the full…
Light absorption at the boundary of indirect-band-gap and direct-forbidden gap semiconductors is analyzed. It is found that the possibility of the electron momentum nonconservation at the interface leads to essential enhancement of…
We examine the reversible adsorption of hard spheres on a random site surface in which the adsorption sites are uniformly and randomly distributed on a plane. Each site can be occupied by one solute provided that the nearest occupied site…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials for gallium and arsenic have been used to investigate the chemisorption of atomic oxygen on the…
We study the low temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of Quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
The problem of charged polymer chains (polyelectrolytes) as they adsorb on a planar surface is addressed theoretically. We review the basic mechanisms and theory underlying polyelectrolyte adsorption on a single surface in two situations:…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
We propose a detailed description of the structure of the layer formed by polyelectrolyte chains adsorbed onto an oppositely charged surface in the semi-dilute regime. We combine the mean-field Poisson-Boltzmann-Edwards theory and the…
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…
The chemical and electronic properties of surfaces and interfaces are important for many technologically relevant processes, be it in information processing, where interfacial electronic properties are crucial for device performance, or in…
We report the detection of hydrogen chloride, HCl, in diffuse molecular clouds on the line of sight towards the star-forming region W31C (G10.6-0.4). The J = 1-0 lines of the two stable HCl isotopologues, H35Cl and H37Cl, are observed using…
While halogenation of graphene presents a fascinating avenue to the construction of a chemically and physically diverse class of systems, their application in photovoltaics has been hindered by often prohibitively large optical gaps. Herein…
The adsorption of AlCl$_{3}$ on Si(100) and the effect of annealing the AlCl$_{3}$-dosed substrate was studied to reveal key surface processes for the development of atomic-precision acceptor-doping techniques. This investigation was…