Related papers: When Surface Dynamics Fakes Symmetry -- Oxygen on …
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
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…
Very thin elastic sheets, even at zero temperature, exhibit nonlinear elastic response by virtue of their dominant bending modes. Their behavior is even richer at finite temperature. Here we use molecular dynamics (MD) to study the…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
We report results of a theoretical study on an adsorbate induced surface reconstruction. Hydrogen adsorption on a W(100) surface causes a switching transition in the symmetry of the displacements of the W atoms within the ordered c(2x2)…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
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…
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…
The oxidation of the Pd(100) surface at oxygen pressures in the 10^-6 to 10^3 mbar range and temperatures up to 1000 K has been studied in-situ by surface x-ray diffraction (SXRD). The results provide direct structural information on the…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
We study the effect of thermal fluctuations in the XY-model on a surface with non vanishing mean curvature and zero Gaussian curvature. Unlike Gaussian curvature that typically frustrates orientational order, the extrinsic curvature of the…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
We investigate equilibrium properties, including structure of the order parameter, superflow patterns, and thermodynamics of low-temperature surface phases of layered d_{x^2-y^2}-wave superconductors in magnetic field. At zero external…
Spontaneous symmetry breaking generally circumvents one-dimensional systems with local interactions in thermal equilibrium. Here, we analyze a category of one-dimensional Hermitian models via local non-Hermitian constructions. Notably,…