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Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
The effect of the adsorption of a polypeptide on the lateral interaction of dimyristoylphosphatidylserine molecules in different phase states on the surface of a 10\,mM KCl aqueous solution has been studied. Changes in the surface pressure…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
We study light absorption by weakly rough metal surfaces with the roughness amplitude and correlation length smaller than the skin depth in metal. We develop a systematic perturbative approach for calculation of the absorptance in such…
Alkali-metal adsorption on the surface of materials is widely used for in situ surface electron doping, particularly for observing unoccupied band structures by angle-resolved photoemission spectroscopy (ARPES). However, the effects of…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-derived SR's deep in the upper valence band and (ii) for adatoms…
The structural evolution of oxides in dispersion-strengthened superalloys during laser-powder bed fusion is considered in detail. Alloy chemistry and process parameter effects on oxide structure are assessed through a parameter study on the…
We present a theoretical study of the dispersion relation of surface plasmon resonances of mesoscopic metal-dielectric-metal microspheres. By analyzing the solutions to Maxwell's equations, we obtain a simple geometric condition for which…
In this work we show how to maximize absorption of plasmonic nanoparticles in terms of size, geometry and material. For that reason the interaction of nanoparticles with light was decomposed into different effects. We determined that the…
Upon the excitation by an ultrashort laser pulse the conditions in a material can drastically change, altering its optical properties and therefore the relative amount of absorbed energy, a quan- tity relevant for determining the damage…
The absorption of electromagnetic radiation by a planar structure, consisting of a three-layer dielectric-metal-dielectric coating on a metal back-reflector is analysed. The conditions for total absorption are derived. Our analysis shows…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
A solid-on-solid growth model for dimer adsorption and desorption is introduced and studied numerically. The special property of the model is that dimers can only desorb at the edges of terraces. It is shown that the model exhibits a…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
A new model of metal viscoplasticity, which takes combined isotropic, kinematic, and distortional hardening into account, is presented. The basic modeling assumptions are illustrated using a new two-dimensional rheological analogy. This…
In finite-volume-based flow simulations, absorbing layers are widely used to reduce pressure wave reflections at boundaries of the computational domain. A disadvantage of absorbing layers is that they contain case-dependent parameters; thus…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
In this paper, we report on the optical absorption in porous silicon. We model the absorption process assuming that porous silicon is a pseudo 1D material system having a distribution of band gaps. We show that in order to explain the…