Related papers: Structure and dynamics of oxygen adsorbed on Ag(10…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
Adsorption of carbon, nitrogen, and oxygen on the (111) surface of delta-Plutonium has been studied within the framework of density functional theory using the full-potential linear augmented plane wave plus local basis (FP-LAPW+lo) method.…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
In the quest to understand the formation of the building blocks of life, amorphous solid water (ASW) is one of the most widely studied molecular systems. Indeed, ASW is ubiquitous in the cold interstellar medium (ISM), where ASW-coated dust…
The density of two-dimensional Ag adatom gases on W(110) is determined by monitoring local electron reflectivity using low energy electron microscopy (LEEM). This method of adatom concentration measurement can detect changes in adatom…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
To enhance our understanding of oxidation in high-entropy alloys, the early stages of oxidation on the surface of Al10Nb15Ta5Ti30Zr40 were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from…
Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density…
Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one- dimensional systems, e.g. nanowires. Here, we report on…
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…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
The formation of a Ag stabilized regular step lattice on vicinal Si(111) miscut towards [11-2] is reported. The step bunching characteristic of the clean surface is prevented by a single-domain Si(111)-(3x1)-Ag reconstruction. The…
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
We investigate the absorption structure of the oxygen in the interstellar medium by analyzing {\it XMM}-Newton observations of the low mass X-ray binary Sco X-1. We use simple models based on the O {\sc i} atomic cross section from…