相关论文: Structure of Si(114) determined by global optimiza…

We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…

The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs of insulation. It is still challenge to predict DAS-like…

Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…

We introduce a continuous global optimization method to the field of surface reconstruction from discrete noisy cloud of points with weak information on orientation. The proposed method uses an energy functional combining flux-based…

The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…

We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…

We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two…

The universal building block which is an essential part of all atomic structures on (1 1 0) silicon and germanium surfaces and their vicinals is proposed from first-principles calculations and a comparison of results with available…

The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstructions, depending on preparation conditions and thermal…

We report on experimental evidence for the formation of a two dimensional Si/Au(110) surface alloy. In this study, we have used a combination of scanning tunneling microscopy, low energy electron diffraction, Auger electron spectroscopy and…

A new strategy for global geometry optimization of clusters is presented. Important features are a restriction of search space to favorable nearest-neighbor distance ranges, a suitable cluster growth representation with diminished…

We present the results of atomistic and ab initio simulation of several different tilt grain boundaries (GB) in silicon. The boundary structures obtained with genetic algorithm turned out to have no coordination defects, i.e. all silicon…

Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…

We propose a new structural model for the Si(111)-(5x2)-Au reconstruction. The model incorporates a new experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5x2 cell. Five main theoretical…

An attempt is made to simulate the homoepitaxial growth of a Si(111) surface by the kinetic Monte Carlo method in which the standard Solid-on-Solid model and the planar model of the (7x7) surface reconstruction are used in combination. By…

The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…

We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate…

Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…

We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…

The problem of determining the porous silicon (PSi) optical constants, thickness, porosity, and surface quality using just reflectance data is board employing evolutionary algorithms. The reflectance measurements were carried out of PSi…