相关论文: Quantum-continuum simulation of underpotential dep…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Electronically excited atoms or molecules in an environment are often subject to interatomic/intermolecular Coulombic decay (ICD) and/or electron transfer mediated decay (ETMD) mechanisms. A few of the numerous variables that can impact…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
Electrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single step process. While this process also benefits…
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar…
We investigate the stability of electrodeposition at solid-solid interfaces for materials exhibiting an anisotropic mechanical response. The stability of electrodeposition or resistance to the formation of dendrites is studied within a…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Plasmonic nanostructures enable efficient light-to-energy conversion by concentrating optical energy into nanoscale volumes. A key mechanism in this process is chemical interface damping (CID), where surface plasmons are damped by adsorbed…
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…
One of the main challenges for perovskite solar cells (PSC) is their stability, due to environment-induced perovskite decomposition. The resulting decomposition compounds are mobile and may, therefore, react with charge carrier extraction…
Using a wave packet propagation approach, we find that the resonant charge transfer process of H^- near a Cu(111) surface is strongly influenced by transient hybrid states. These states originate from an ion-induced confinement parallel to…
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model…
We consider collisional studies of linear polyatomic ions immersed in ultracold atomic gases and investigate the intermolecular interactions and chemical reactions of several molecular anions ($\mathrm{OH}^-$, $\mathrm{CN}^-$,…
We discuss a fundamental effect of the interaction-induced decoherence of the electron wave function in disordered metals. In the first part of the paper we consider a simple model of a quantum particle interacting with a bath of harmonic…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
Molecules consisting of a donor and an acceptor moiety can exhibit large intrinsic dipole moments. Upon deposition on a metal surface, the dipole may be effectively screened and the charge distribution altered due to hybridization with…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…