Related papers: Quantum-continuum simulation of underpotential dep…
We study phonon-mediated temporary trapping of an electron in polarization-induced external surface states (image states) of a dielectric surface. Our approach is based on a quantum-kinetic equation for the occupancy of the image states. It…
Plasma-boundaries floating in an ionized gas are usually negatively charged. They accumulate electrons more efficiently than ions which leads to the formation of a quasi-stationary electron film at the boundaries. We propose, in a…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
Employing instanton technique we evaluate equilibrium persistent current (PC) produced by a quantum particle moving in a periodic potential on a ring and interacting with a dissipative environment formed by diffusive electron gas. The model…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly…
Electron-phonon coupling is a fundamental process that governs the energy relaxation dynamics of solids excited by ultrafast laser pulses. It has been found to strongly depend on electron temperature as well as on nonequilibrium effects.…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
Many chemical reactions involve bond-dissociation. This is also true for reactions at solid surfaces, in which the dissociation step is often limiting but facilitated in comparison to gas phase reaction channels. This work considers…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
We couple the Leaky Membrane Model, which describes the diffusion and electromigration of ions in a homogenized porous medium of fixed background charge, with Butler-Volmer reaction kinetics for flat electrodes separated by such a medium in…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
In addition to the self-governing properties, tiny metallic colloids are the building blocks of larger particles. This topic has been the subject of many studies. This work discusses the results of three different experiments. Attained…
Understanding solid-liquid interfaces at the atomic-scale is key to improved performance of heterogeneous catalysts, electrodes and membranes. Here we combine unique specimen design, record atomic resolution in situ electron microscopy, and…