Related papers: Strain-Dependence of Surface Diffusion: Ag on Ag(1…
Using density-functional theory we compute the energy barriers and attempt frequencies for surface diffusion of Ag on Ag(111) with different lattice constants, and on an Ag adsorbate monolayer on Pt(111). We find that the attempt frequency…
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…
The reconstruction of an Ag monolayer on Ag/Pt(111) is analyzed theoretically, employing a vertically extended Frenkel-Kontorova model whose parameters are derived from density functional theory. Energy minimization is carried out using…
We investigate the effect of surface reconstruction and strain on diffusion of adsorbed Ge atoms on Ge$(111)\textrm{-}5\times5$ and Ge$(111)\textrm{-}7\times7$ surfaces by means of first principles calculations. Stable adsorption sites,…
The band structure of the recently synthesized (3$\times$3) silicene monolayer on (4$\times$4) Ag(111) is investigated using density functional theory. A $k$-projection technique that includes the $k_\bot$-dependence of the surface bands is…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
An in-situ nanoscopic investigation of the prototypical surface alloying system Ag/Pt(111) is reported. The morphology and the structure of the ultrathin Ag-Pt film is studied using Low Energy Electron Microscopy during growth at about 800…
Growth and strain behavior of thin Ag films on Si substrate have been investigated by scanning tunneling microscopy, cross-sectional transmission electron microscopy and high resolution x-ray diffraction studies. Ag islands formed on Si at…
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…
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). A large variety of…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
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…
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…
Using scanning tunneling microscopy together with the first-principles density functional theory calculations we study structural properties of the Si(111)5x2-Au surface covered by Ag adatoms. The STM topography data show that a…
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…
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…
We studied by angle-resolved photoelectron spectroscopy the strain-related structural transition from a pseudomorphic monolayer (ML) to a striped incommensurate phase in an Ag thin film grown on Pt(111). We exploited the surfactant…
Full-potential gradient corrected density functional calculations of the adsorption of potassium on the Ag(111) surface have been performed. The considered structures are Ag(111) (root 3 x root 3) R30degree-K and Ag(111) (2 x 2)-K. For the…
We present a first-principles analysis of the strain renormalization of the cation diffusivity on the GaAs(001) surface. For the example of In/GaAs(001)-c(4x4) it is shown that the binding of In is increased when the substrate lattice is…