Related papers: Structure and energetics of Si(111)-(5x2)-Au
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure and much lower surface energy than the recently proposed…
Gold deposited on the Fe$_3$O$_4$(001) surface at room temperature was studied using Scanning Tunneling Microscopy (STM) and X-ray photoelectron spectroscopy (XPS). This surface forms a ($\sqrt2 \times \sqrt2$)R45$^{\circ}$ reconstruction,…
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…
Having a detailed theoretical knowledge of the low-energy structure of the heavy odd-mass nucleus $^{197}$Au is of prime interest as the structure of this isotope represents an important input to theoretical simulations of collider…
The Am $5d$-$5f$ resonant inelastic x-ray scattering (RIXS) data of americium sesquioxide were measured at incident photon energies throughout the Am $O_{4,5}$ edges. The experiment was supported by calculations using several model…
Scanning tunneling microscopy (STM) at 5 K was used to study individual Au atoms adsorbed on the surface of a WSe2 layer grown on epitaxial graphene. In line with theoretical predictions, scanning tunneling spectroscopy measurements reveal…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
Most recently, theoretical calculations predicted the stability of a novel two-dimensional phosphorus honeycomb lattice named blue phosphorus. Here, we report on the growth of blue phosphorus on Au(111) and unravel its structural details…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of…
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…
In this manuscript we report helium atom scattering (HAS) measurements of the structure of the first H2O layer on Au(111). The interaction between H2O and Au(111) is believed to be particularly weak and conflicting evidence from several…
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an unreconstructed Cu(100)+c(2x2)--Li overlayer…
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 optical properties of the 2$\times$1 reconstruction of the diamond (111) surface are investigated. The electronic structure and optical properties of the surface are studied using a microscopic tight-binding approach. We calculate the…
Two-dimensional conjugated metal-organic frameworks hold great promise for applications in chemiresistive sensing, electrocatalysis, and energy storage. Their interfacial interaction with metal electrodes, which has been rarely…
We use first principles density functional theory to calculate the electronic structure of the phenylthiolate (S-C$_6$H$_5$) self-assembled monolayer (SAM) on Cu(111) and Au(111) substrates. We find significant lateral dispersion of the SAM…
Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…