Related papers: Copper atomic contacts exposed to water molecules
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
We report first-principles calculations of the inelastic current-voltage (I-V) characteristics of a gold point contact and a molecular junction in the nonresonant regime. Discontinuities in the I-V curves appear in correspondence to the…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Controlling the water contact angle on a surface is important for regulating its wettability in industrial applications, which involves developing ab initio prediction scheme of accurately predicting the angle. The scheme requires…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…
Electronic excitations and ionisations produced by electron impact are key processes in the radiation-induced damage mechanisms in materials of biological relevance, underlying important medical and technological applications, including…
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We present measurements of the electrical conductance $G$ at room temperature of mechanically controllable break junctions (MCBJ) fabricated from Au in different solvents (octane, DCM, DMSO, and toluene) and compare with measurements in air…