Related papers: Density-functional theory calculations of hopping …
Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(111), Ag on one monolayer of Ag on Pt(111), and Ag on Ag(111).…
Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test both the scattering and the potential models. To describe the elastic collision process we…
A general expression is introduced for the tracer diffusivity in complex periodic energy landscapes with more than one distinct hop rate in two- and three-dimensional diluted systems (low coverage, single-tracer limit). For diffusion in two…
We consider surface diffusion of a single particle, which performs site-to-site under-barrier hopping, fulfils intrasite motion between the ground and the first excited states within a quantum well, and interacts with surface phonons. On…
Collective diffusion coefficient in a one dimensional lattice gas adsorbate is calculated using variational approach. Particles interact via either a long-range, or a long range electron-gas-mediated (for a metallic substrate), or a…
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
A theoretical study is made on He scattering from three fundamental classes of disordered ad-layers: (a) Translationally random adsorbates, (b) disordered compact islands and (c) fractal submonolayers. The implications of the results to…
Density-functional theory calculations are used to verify the atomic structure of the $\sqrt{3}$$\times$$\sqrt{3}$ silicene phase grown on the Ag(111) surface. Recent experimental studies strongly suggested that the previous double-layer…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
Diffusion rates are calculated on the basis of van Hove's formula for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates. The formula is evaluated quantum mechanically using eigenfunctions obtained from…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
We demonstrated on Ag(111) and Ag(100) surfaces that the reciprocal of the field emission resonance (FER) linewidth, which is proportional to the mean lifetime of resonant electrons in FER, may vary with the electric field. The variation on…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of non-local collective…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…
Convenient variational formula for collective diffusion of many particles adsorbed at lattices of arbitrary geometry is formulated. The approach allows to find the expressions for the diffusion coefficient for any value of the system's…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…