Related papers: Electronic Structure of a Chemisorbed Layer at Ele…
Using angle-resolved photoemission spectroscopy, we show the direct evidence of charge transfer between adsorbed molecules and metal substrate, i.e. chemisorption of CO on Pt(111) and Pt-Sn/Pt(111) 2x2 surfaces. The observed band structure…
It is shown that adsorption energy at semiconductor surfaces critically depends on the charge transfer to or from the adsorbed species. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the…
We introduce a new numerical technique, namely triangular tessellation, to calculate the free energy associated with the adsorption of a colloidal particle at a flat interface. The theory and numerical scheme presented here are sufficiently…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups…
We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal…
A popular absorbing structure, often referred to as Perfect Metamaterial Absorber, comprising metallic periodic pattern over a thin low-loss grounded substrate is studied by resorting to an efficient transmission line model. This approach…
A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
Electron densities at the edge site in one-dimensional Hubbard model and t-J model are studied by using the Bethe ansatz solutions and exact diagonalization method. It is found that the boundary is electron-attractive, or equivalently…
A complete kinetic modeling of an ionized gas in contact with a surface requires the knowledge of the electron desorption time and the electron sticking coefficient. We calculate the desorption time for phonon-mediated desorption of an…
We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
We study the adsorption-desorption transition of polyelectrolyte chains onto planar, cylindrical and spherical surfaces with arbitrarily high surface charge densities by massive Monte Carlo computer simulations. We examine in detail how the…
Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
In this paper, we theoretically study the electrostatic interaction between a pair of identical colloids with constant surface potentials sitting in close vicinity of each other at a fluid interface. By employing a simplified yet reasonable…
Being motivated by recent synthesis of a monolayer of gold, named goldene, from the nano-laminated ternary ceramic phase of Ti3AuC2, we are proposing two phases of goldene viz. goldene-I and goldene-II as anode material for Lithium-Ion…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…