Related papers: Copper atomic contacts exposed to water molecules
For the prototypical diatomic-molecule - diatomic molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics…
We present a theoretical study of the inelastic scattering of vortex electrons by a hydrogen atom. In our study, special emphasis is placed on the effects of the Coulomb interaction between a projectile electron and a target atom. To…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
We study the interaction between single apex atoms in a metallic contact, using the break junction geometry. By carefully 'training' our samples, we create stable junctions in which no further atomic reorganization takes place. This allows…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical…
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
The transition from tunneling to metallic contact between two surfaces does not always involve a jump, but can be smooth. We have observed that the configuration and material composition of the electrodes before contact largely determines…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
Using single-crystal transistors, we have performed a systematic experimental study of electronic transport through oxidized copper/rubrene interfaces as a function of temperature and bias. We find that the measurements can be reproduced…
To enhance the activity of photocatalysts for hydrogen production and CO2 conversion, noble metal cocatalysts as electron traps and/or acceptors such as platinum or gold are usually utilized. This study hypothesizes that mixing elements…
We investigated a possibility of application of liquid metal contacts for devices based on thermotunneling. Electric and thermal characteristics of low wetting contact Hg/Si, and high wetting contacts Hg/Cu were determined and compared. We…