Related papers: Substrate-mediated interaction on Ag(111) surfaces…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Trapping a Rydberg atom close to a surface is an important step towards the realisation of many proposals of quantum information or hybrid quantum systems. One of the challenges in these experiments is to overcome the electric field…
We show that the observed repulsive interaction between CO molecules on the Pt(111) surface can be explained by the coupling of the Pt--CO separation with Pt-Pt coordinates in the substrate. The observed long range of the interaction and…
This third paper in this series continues the investigation of atom-field interactions in the presence of a conductor or a dielectric medium, focusing on quantum information related basic issues such as decoherence and entanglement. Here we…
Cell-cell adhesion is established by specific binding of receptor and ligand proteins. The adhesion bonds attract each other and often aggregate into large clusters that are central to many biological processes. One possible origin of…
Low-temperature scanning tunneling spectroscopy of magnetic and non-magnetic metal atoms on Ag(111) and on Cu(111) surfaces reveals the existence of a common electronic resonance at an energy below the binding energies of the surface…
Density functional calculations with a large unit cell have been conducted to investigate adsorption, segregation and magnetization of Mn monomer on GaAs(110). The Mn adatom is rather mobile along the trench on GaAs(110), with an energy…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
Tribological phenomena are governed by combined effects of material properties, topology and surface-chemistry. We study the interplay of multiscale surface structures with molecular-scale interactions towards interpreting static frictional…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the Ag atom diffusion between the half unit cells (HUCs) on the Si(111)-(7x7) surface with and without the tip of the…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of…
In this work, we report the growth of a single mixed Bi$_{1-x}$Sb$_x$ layer, with diverse stoichiometries, on a Ag(111) substrate. The atomic geometry has been thoroughly investigated by low energy electron diffraction, scanning tunneling…
We perform a kinetic Monte Carlo simulation study of a model of thin film deposition of a two-component mixture in which the activation energy for diffusion of an adatom is additive over its nearest neighbors and in which the interactions…
A combination of numerical and analytical methods is employed to study a one-dimensional chain of identical atoms with adsorbates. We show that the electron-mediated interaction energy between two impurities can change sign and magnitude…
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
The adhesion between dry solid surfaces is typically governed by contact forces, involving surface forces and elasticity. For surfaces immersed in a fluid, out-of-contact adhesion arises due to the viscous resistance to the opening of the…
We study the adhesion of an elastic sheet on a rigid spherical substrate. Gauss'Theorema Egregium shows that this operation necessarily generates metric distortions (i.e. stretching) as well as bending. As a result, a large variety of…