相关论文: Copper atomic contacts exposed to water molecules
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
The interplay between groups of water molecules and single-atom contacts, as reflected in the electrical conductances and mechanical forces of copper atomic junctions, is explored by means of first-principles theory and semi-empirical…
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However the experimental…
Copper is a highly promising catalyst for the electrochemical CO$_2$ reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as ethylene and ethanol. Since the CO2RR takes place in aqueous…
It is widely believed that when a molecule with thiol (S-H) end groups bridges a pair of gold electrodes, the S atoms bond to the gold and the thiol H atoms detach from the molecule. However, little is known regarding the details of this…
We investigate the non-local thermodynamic equilibrium (NLTE) analysis for \ion{Cu}{1} lines with the updated model atom that includes quantum-mechanical rate coefficients of Cu\,$+$\,H and Cu$^+$\,$+$\,H$^-$ inelastic collisions from the…
Achieving a high intensity in inelastic scanning tunneling spectroscopy (IETS) is important for precise measurements. The intensity of the IETS signal can vary up to a factor three for various tips without an apparent reason accessible by…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
Utilizing a simplified quantum model approach, the low-energy inelastic collision processes between yttrium atoms (ions) and hydrogen atoms have been studied. Rate coefficients corresponding to the mutual neutralization, ion-pair formation,…
We have studied experimentally the phenomena of jump-to-contact (JC) and jump-out-of-contact (JOC) in gold electrodes. JC can be observed at the first contact when the two metals approach each other while JOC occurs in the last contact…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties,…
High-fidelity shock experiments were performed on copper powders with controlled porosity via improved target fabrication and assembly. Optical velocimetry and multi-channel pyrometry were used to obtain Hugoniot data, isentropic release…