Related papers: Modelling of Desorption from Small Metal Clusters
We examine the reversible adsorption of spherical solutes on a random site surface in which the adsorption sites are uniformly and randomly distributed on a substrate. Each site can be occupied by one solute provided that the nearest…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of freedom of the cluster play a defining role in collision…
Inelastic electron scattering by the adsorbate covered Pt(100) single crystal surface is studied by Disappearance Potential Spectroscopy and density of states (DOS) calculations. Two peculiar channels of elastic electron consumption are…
Using a combined quantum mechanical/classical method, we study the dynamics of deposition of small Na clusters on Ar(001) surface. We work out basic mechanisms by systematic variation of substrate activity, impact energy, cluster…
Cesium Bromide films grown of glass substrates by thermal evaporation showed interesting optical properties. The UV-visible absorption spectra showed peaks which showed red shift with time. Structural and morphological studies suggested…
Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…
Au nanoclusters grown on SiO$_2$ by physical vapor deposition are exposed to Br$_2$ and then measured with 1.5 keV Na$^+$ low energy ion scattering. It is found that the clusters are able to dissociate the molecules which then adsorb as…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Motivated by recent scanning tunneling microscope (STM) experiments on cobalt clusters adsorbed on single wall metallic nanotubes [Odom {\em et al.}, Science {\bf 290}, 1549 (2000)], we study theoretically the size dependence of STM spectra…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
In situ NMR spectroscopy is a powerful technique to investigate charge storage mechanisms in carbon-based supercapacitors thanks to its ability to distinguish ionic and molecular species adsorbed in the porous electrodes from those in the…