Related papers: Island morphology and adatom self-diffusion on Pt(…

The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…

We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the adatom interchange reaction on the Sn- and Pb-covered Ge(111)-(2x8) and the Sb-covered Si(111)-(7x7) surfaces with and…

Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…

We present trends in the multilayer relaxations of several vicinals of Cu(100) and Cu(111) of varying terrace widths and geometry. The electronic structure calculations are based on density functional theory in the local density…

Steps with spacings of microns form on top of mesas fabricated on Si(111) that is annealed at temperatures where sublimation becomes important. Upon annealing, mesas first develop ridges along their edges, effectively creating craters which…

We present a model in which pit nucleation in thin films is considered to arise from a near-equilibrium nucleation process. In this model the adatom concentration plays a central role in controlling the morphological development of the…

Lattice mismatch of Cu on Ag(111) produces fast diffusion for special "magic sizes" of islands. A size- and shape-dependent reptation mechanism is responsible for low diffusion barriers. Initiating the reptation mechanism requires a…

We consider the influence of realistic island diffusion rates to homoepitaxial growth on metallic surfaces using a recently developed rate equation model which describes growth in the submonolayer regime with hyperthermal deposition. To…

Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…

We present a detailed systematical theoretical analysis of the post-growth processes occurring in nanofractals grown on surface. For this study we developed a method which accounts for the internal dynamics of particles in a fractal. We…

The growth and ordering of a Pb layer deposited on Cu(001) at 150 K has been studied using atom beam scattering. At low coverage, ordered Pb islands with a large square unit cell and nearly hexagonal internal structure are formed. This is a…

The formation of dislocation-free three-dimensional islands during the heteroepitaxial growth of lattice-mismatched materials has been observed experimentally for several material systems. The equilibrium shape of the islands is governed by…

Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption energy at the center of the islet, and its bonding increases…

Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…

Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…

We investigate the influence of intermixing on heteroepitaxial growth dynamics, using a two-dimensional point island model, expected to be a good approximation in the early stages of epitaxy. In this model, which we explore both…

Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple…

The steps at the crystal surfaces could be transparent for the migrating adatoms. In the case of significant transparency the velocity of a given step in a given moment is affected by detachment of atoms from rather distant steps in rather…

We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…

We study numerically the equilibrium shapes, shape transitions and dislocation nucleation of small strained epitaxial islands with a two-dimensional atomistic model, using simple interatomic pair potentials. We first map out the phase…