Related papers: Structure and energetics of Si(111)-(5x2)-Au
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
The silver fluoride Ag$_3$F$_5$ consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d$-subshell and the formal valence of +5/3. In this study, we…
We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two…
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…
Isolated and full monolayer adsorption of various carboranethiol (C$_2$B$_{10}$H$_{12}$S) isomers on gold (111) surface have been investigated using both the standard and van der Waals density functional theoretical calculations. The effect…
Stabilization of the Si(553) surface by Au adsorption results in two different atomically defined chain types, one of Au atoms and one of Si. At low temperature these chains develop two- and threefold periodicity, respectively, previously…
The electronic structure of a monolayer of single-molecule magnets Mn$_{12}$ on a Au(111) surface is studied using spin-polarized density-functional theory. The Mn$_{12}$ molecules are oriented such that the magnetic easy axis is normal to…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
Density-functional calculations are used to identify one-atom-thick metallic In overlayers on the Si(111) surface, which have long been sought in quest of the ultimate two-dimensional (2D) limit of free-electron-like metallic properties. We…
The structure of the $(\sqrt{5}\times\sqrt{5})R26.6^\circ$ reconstruction of LaAlO$_3$ (001) has been determined using transmission electron diffraction combined with direct methods. The structure is relatively simple, consisting of a…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
The spectral investigation of the triply ionized gold (Au IV) has been carried out in the wavelength region of 500--2106 {\AA}. The gold spectra were photographed at the National Institute of Standards and Technology (NIST, USA) on a 10.7-m…
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…
Nickel vapor-deposited on the SrTiO$_3$(110) surface was studied using scanning tunneling microscopy, photoemission spectroscopy (PES), and density functional theory calculations. This surface forms a (4 $\times$ 1) reconstruction, composed…
Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…
Si(331)-(12x1) is the only confirmed planar silicon surface with a stable reconstruction located between (111) and (110). We have optimized the annealing sequence and are able to obtain almost defect free, atomically precise surface areas…
We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…
Geometry, electronic structure, and magnetic properties of methylthiolate-stabilized Au$_{25}$L$_{18}$ and MnAu$_{24}$L$_{18}$ (L = SCH$_3$) clusters adsorbed on noble-metal (111) surfaces have been investigated by using spin-polarized…
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…
We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate…