相关论文: Step Patterns on Vicinal Reconstructed Surfaces

A vast array of phenomena, ranging from chemical reactions to phase transformations, are analysed in terms of a free energy surface defined with respect to a single or multiple order parameters. Enhanced sampling methods are typically used,…

Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous…

Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is…

Long-ranged step-step attractions destabilize the vicinal crystal surfaces. Their competition with shorter-ranged step-step repulsions results in self-organized patterns. The exponent in the time-scaling of their characteristic size is…

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…

We study the effect of a constant electrical field applied on vicinal surfaces such as the Si$(111)$ surface. An electrical field parallel to the steps induces a meandering instability with a nonzero phase shift. Using the…

Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…

During the fracture of nanocontacts gold spontaneously forms freely suspended chains of atoms, which is not observed for the iso-electronic noble metals Ag and Cu. Au also differs from Ag and Cu in forming reconstructions at its low-index…

Here we present a structural study of pentacene (Pn) thin films on vicinal Ag(111) surfaces by He atom diffraction measurements and density functional theory (DFT) calculations supplemented with van der Waals (vdW) interactions. Our He atom…

The problem addressed here can be concisely formulated as follows: given a stable surface orientation with a known reconstruction and given a direction in the plane of this surface, find the atomic structure of the steps oriented along that…

We report a first principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane wave pseudopotential method. We find large atomic relaxations for the first several atomic layers near the…

Energy barriers for different moves of a single Rh adatom in the vicinity of steps on Rh(111) surface are studied with molecular statics. Interatomic interactions are modeled by the semi-empirical many-body Rosato-Guillope-Legrand…

In order to study the unstable step motion on vicinal crystal surfaces we devise vicinal Cellular Automata. Each cell from the colony has value equal to its height in the vicinal, initially the steps are regularly distributed. Another array…

The results of a detailed study of the topological insulator Bi$_2$Se$_3$ surface state energy structure in the vicinity of surface steps using scanning tunneling microscopy and spectroscopy methods are presented. An increase in the…

High-index surfaces of silicon with adsorbed gold can reconstruct to form highly ordered linear step arrays. These steps take the form of a narrow strip of graphitic silicon. In some cases - specifically, for Si(553)-Au and Si(557)-Au - a…

Using coherent x-ray scattering, we evidenced atomic step roughness at the [111] vicinal surface of a silicon monocrystal of 0.05 degree miscut. Close to the (1/2 1/2 1/2) anti-Bragg position of the reciprocal space which is particularly…

The reconstruction mechanism of (001) fcc transition metal surfaces is investigated using a full-potential all-electron electronic structure method within density-functional theory. Total-energy supercell calculations confirm the…

Using a simple atomistic model of anharmonic nearest-neighbors interaction, we have calculated the step energies of strained hexagonal monolayer islands. These have been found to decrease with the absolute value of the misfit due to the…

We study electronic and topographic properties of the vicinal Si(557)-Au surface using scanning tunneling microscopy and reflection of high energy electron diffraction technique. STM data reveal double wire structures along terraces.…

The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…