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X-ray absorption fine-structure (XAFS) measurements supported by {\em ab initio} computations within the density functional theory (DFT) are employed to systematically characterize Fe-doped as well as Fe and Si-co-doped films grown by…
Strong saturated absorption at nanowatt power levels has been demonstrated using metastable xenon in a high-finesse optical cavity. The use of metastable xenon allows a high quality factor of Q=2*10^8 to be achieved at relatively high…
Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…
X-ray photoelectron spectroscopy and diffraction (XPS, XPD) and scanning tunneling microscopy (STM) have been used for study of NbOx-structures on the Nb(110) surface. It is shown that niobium atoms are ordered to form a two-dimensional…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…
Photo-stimulated desorption (PSD) of Xe atoms from the Au(001) surface in thermal and nonthermal regimes was investigated by the time-of-flight measurement at photon energies of 6.4 and 2.3 eV. Xe was desorbed in a thermal way at high laser…
We present the results of ab initio calculations describing the adsorption of certain small organic molecules on clean and oxidized Al(111) surfaces as well as on the alpha-Al2O3(0001) surface. Our results show that adsorption of benzene on…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…
Contents: 5.1 Introduction 5.2 Concepts and definitions 5.3 The tight-binding picture of bonding 5.4 Adsorption of isolated adatoms 5.5 Alkali-metal adsorption: the traditional picture of on-surface adsorption 5.6 Substitutional adsorption…
Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…
Surface adsorption of C$_{60}$ affects its chemical and electronic properties. Numerous studies have reported observation of bright and dark fullerenes on metal surfaces that suggest extensive surface reconstruction, however, the…
Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential…
We examine the adsorption of a single Ni atom on a monolayer of MgO on a Ag substrate using DFT and DFT+U computational approaches. We find that the electronic and magnetic properties vary considerably across the three binding sites of the…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…