Related papers: Halide Adsorption on Single-crystal Silver Substra…
We examine hysteresis in cyclic voltammetry of Br electrosorption onto single-crystal Ag(100) by dynamic Monte Carlo simulations. At room temperature, this system displays a second-order phase transition from a low-coverage disordered phase…
We use molecular dynamics simulations to study the frictional response of the anionic surfactant sodium dodecyl sulfate (SDS) monolayers and hemicylindrical aggregates physisorbed on gold. Our simulations of a sliding spherical asperity…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
The first off-lattice Monte Carlo kinetics model of interstellar dust-grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the…
Ab initio total-energy density-functional methods with supercell models have been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and Au(100) surfaces. The atomic geometries of the surfaces and the preferred bonding…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
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…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
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…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
The study of the adsorption phenomenon of helium began many decades ago with the discovery of graphite as a homogeneous substrate for investigation of physically adsorbed monolayer films. In particular, helium monoatomic layers on graphite…
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…
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohesive energy of an ordered adenine overlayer is also…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
We report ground-state calculations and Monte Carlo simulations for a lattice-gas model of the underpotential deposition of copper on Au(111) in sulfate-containing electrolytes. In a potential range of approximately 100$\sim$150 mV, this…