Related papers: How does an external electrical field affect adsor…
Isolated and full monolayer adsorption of various carboranethiol (C$_2$B$_{10}$H$_{12}$S) isomers on gold (111) surface have been investigated using both the standard and van der Waals density functional theoretical calculations. The effect…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
In this paper, we discuss the dissociative electron attachment process in Methane. Kinetic energy and angular distributions of H^{-} and CH_{2}^{-} fragment anions across the broad resonance about 10 eV is reported. Angular distribution of…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…
Electrons in a metal subject to magnetic field commonly exhibit oscillatory behavior as the field strength varies, with a period set by the area of quantized electronic orbits. Recent experiments on elemental bismuth have revealed…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
The properties of Shockley-type interface states between $\pi$-conjugated organic molecular layers and metal surfaces are investigated by time-resolved two-photon photoemission experiments and density functional theory. For perylene- and…
We investigate the response tensors in planar Hall (or planar thermal Hall) configurations such that a three-dimensional Weyl or multi-Weyl semimetal is subjected to the influence of an electric field $\mathbf E $ (or temperature gradient…
We study the phase behavior of diblock copolymers in presence of an external electric field. We employ self-consistent field theory and treat the relevant Maxwell equation as an additional self-consistent equation. Because we do not treat…
The results of a study that helps understand the mechanisms of adsorption of polyelectrolytes on particles, using numerical simulation methods, specifically the one known as dissipative particle dynamics are reported here. The adsorption of…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
In this article, density functional theory (DFT) and natural bond orbital (NBO) calculations are performed to understand experimental observations of dissociative electron attachment (DEA) to SO$_2$. The molecular structure, fundamental…
The initial interaction of water with semiconductors determines the electronic structure of the solid-liquid interface. The exact nature of this interaction is, however, often unknown. Here, we study gallium phosphide-based surfaces exposed…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
We report on first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with Superheavy Elements,…
The electric field effect on magnetic anisotropy was studied in an ultrathin Fe(001) monocrystalline layer sandwiched between Cr buffer and MgO tunnel barrier layers, mainly through post-annealing temperature and measurement temperature…
We have performed molecular dynamics simulations to study the effect of an external electric field on a macroion in the solution of multivalent Z:1 salt. To obtain plausible hydrodynamics of the medium, we explicitly make the simulation of…
Electric field noise is a major source of motional heating in trapped ion quantum computation. While the influence of trap electrode geometries on electric field noise has been studied in patch potential and surface adsorbate models, only…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…