Related papers: Cs adsorption on Si(001) surface: ab initio study
Capping ligands are crucial to synthesize colloidal nanoparticles with novel functional properties. However, the interaction between capping ligands and their interaction with the crystallographic surfaces of nanoparticles during colloidal…
The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage,…
We develop a mathematical model for adsorption based on averaging the flow around, and diffusion inside, adsorbent particles in a column. The model involves three coupled partial differential equations for the contaminant concentration both…
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…
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…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Synchrotron-radiation angle-resolved and core-level photoemission spectroscopy are used together to investigate the origin of the two-dimensional electron gas on the surface of single crystal CdO (100) films. A reduction in the…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
We insert and manipulate a single chlorine atom in chlorine monolayer on a Si(100)-2x1 surface using a scanning tunneling microscope. Two objects were created - a Cl atom in a groove between two dimer rows, and bridge-bonded Cl on a silicon…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
Nonlinear electronic excitation in laser-irradiated silicon at finite electron temperatures is numerically investigated by first-principles calculations based on the time-dependent density functional theory. In bulk silicon at finite…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Many experimental studies of protein deposition on solid surfaces involve alternating adsorption/desorption steps. In this paper, we investigate the effect of a desorption step (separating two adsorption steps) on the kinetics, the…
Equilibrium adsorption of disk-like particles on patterned adhesive surfaces is studied using Monte Carlo simulations. The surface is represented as a two-dimensional plane with circular adhesive domains arranged either regularly or…
One of the most promising acceptor precursors for atomic-precision $\delta$-doping of silicon is BCl$_3$. The chemical pathway, and the resulting kinetics, through which BCl$_3$ adsorbs and dissociates on silicon, however, has only been…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
The electronic properties of cuprate high temperature superconductors in their normal state are very two-dimensional: while transport in the ab plane is perfectly metallic, it is insulating along the c-axis, with ratios between the two…
Experimental and theoretical results for the dissociative adsorption of H_2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilities at the step sites are found to exceed those on the…