Related papers: Cs adsorption on Si(001) surface: ab initio study
The effects of oxygen adsorption on the reflectance anisotropy spectrum (RAS) of reconstructed Si(100):O surfaces at sub-monolayer coverage (first stages of oxidation) have been studied by an ab initio DFT-LDA scheme within a plane-wave,…
We have computationally explored workfunction values of Cs2Te5, an existing crystalline phase of the Cs-Te system and a small bandgap semiconductor, in order to search for reduced workfunction alternatives of Cs2Te that preserve the…
The secondary emission yield (SEY) properties of colaminated Cu samples for LHC beam screens are correlated to the surface chemical composition determined by X-ray photoelectron spectroscopy. The surface of the "as received" samples is…
The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials for gallium and arsenic have been used to investigate the chemisorption of atomic oxygen on the…
We apply periodic domain-based local pair natural orbital second-order M{\o}ller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consensus toy model system for surface adsorption. A number of…
A new nano-cell with smoothly varying longitudinal thickness of the atomic vapour layer L in the range of 350 - 5100 nm allowing to study the resonant absorption of D1 and D2 lines of Cs atoms for thicknesses changing from L = Lambda/2 to L…
We present a first-principles computational study of non-polar ZnO (10$\bar{1}$0) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
First principles calculations of the geometric and electronic structures have been performed for two coverages (0.25 ML and 0.5 ML) of C on Ni(001) to understand the mechanism of the Ni(001) reconstruction induced by carbon adsorption. The…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
In a low-temperature study with a scanning tunneling microscope (STM), the irreducible lateral motion of a CO molecule adsorbed on a Si(001) surface showed a hyperlinear dependence on the tunneling current. This dependence implies that the…
Semiconductor nanoplatelets possess exceptional optical properties that make them promising candidates for next-generation optoelectronic applications. However, unlike quantum dots where absorption spectroscopy alone can determine both size…
The cyclotron resonance absorption of two-dimensional electrons in semiconductor heterostructures in high magnetic fields is investigated. It is assumed that the ionized impurity potential is a dominant scattering mechanism, and the theory…
Polarons are ubiquitous in many semiconductors and have been linked with conductivity and optical response of materials for photovoltaics and heterogeneous catalysis, yet how surface polarons influence adsorption remains unclear. Here, by…
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…