相关论文: Electron Localization at Metal Surfaces
We present a theoretical treatment for the ejection of a secondary electron from a clean metallic surface induced by the impact of a fast primary electron. Assuming a direct scattering between the incident, primary electron and the electron…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
Ultrafast electron delocalization induced by a fs laser pulse is a well-known process and is the initial step for important applications such as fragmentation of molecules or laser ablation in solids. It is well understood that an intense…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…
We present a detailed analysis of the relativistic electronic structure and the momentum dependent spin-polarization of the Tl/Si(111) surface. Our first principle calculations reveal the existence of fully spin-polarized electron pockets…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…
An analysis of the electron localization properties in doped graphene is performed by doing a numerical multifractal analysis. By obtaining the singularity spectrum of a tight-binding model, it is found that the electron wave functions…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…
Molecular density functional theory is a powerful technique for efficiently computing the spatially and orientationally dependent equilibrium density of a molecular solvent around an arbitrary solute. This density encodes the detailed…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We study electron localization in disordered quantum systems, focusing on both individual eigenstates and thermal states. We employ complex polarization as a numerical indicator to characterize the system's localization length. Furthermore,…
Electron energy-loss spectroscopy (EELS) offers a window to view nanoscale properties and processes. When performed in a scanning transmission electron microscope, EELS can simultaneously render images of nanoscale objects with…
The localization properties of electrons moving in a plane perpendicular to a spatially-correlated static magnetic field of random amplitude and vanishing mean are investigated. We apply the method of level statistics to the eigenvalues and…
Inelastic scattering of electrons incident on a solid surface is determined by the two properties: (i) electronic response of the target system and (ii) the detailed quantum-mechanical motion of the projectile electron inside and in the…
An understanding of the phase diagram of elemental plutonium (Pu) must include both the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…