Related papers: Model reconstructions for the Si(337) orientation
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and…
Over the last two decades, scanning tunnelling microscopy (STM) has become one of the most important ways to investigate the structure of crystal surfaces. STM has helped achieve remarkable successes in surface science such as finding the…
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…
Si(331)-(12x1) is the only confirmed planar silicon surface with a stable reconstruction located between (111) and (110). We have optimized the annealing sequence and are able to obtain almost defect free, atomically precise surface areas…
A new structural model for the Si(331)-(12x1) reconstruction is proposed. Based on scanning tunneling microscopy images of unprecedented resolution, low-energy electron diffraction data, and first-principles total-energy calculations, we…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
In this work, we investigate how exploiting symmetry when creating and modifying structural models may speed up global atomistic structure optimization. We propose a search strategy in which models start from high symmetry configurations…
A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed…
By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst…
The vicinal Si(111) surface, inclined towards the [-1-12] direction, was investigated by scanning tunnelling microscopy and spot profile analysing low energy electron diffraction. It has been established that the surface, consisting of…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…
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…
Surface registration is a technique that is used in various areas such as object recognition and 3D model reconstruction. Problem of surface registration can be analyzed as an optimization problem of seeking a rigid motion between two…
The microscopic structure of the high-index Si$(331)-(12\times1)$ surface is investigated combining scanning tunneling microscopy with ab initio calculations. We present a structural model of the Si(331) surface, employing a reconstruction…
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 discuss the possibility of a 2D ordered structure formed upon deposition of Si on metal surfaces. We investigate the atomic and electronic structure of the Si-$(\sqrt{19}\times\sqrt{19})R23.4^{\circ}$/Pt(111) surface reconstruction by…
The structure of an Al(111)3x3-Si surface was examined by combining data from positron diffraction and core-level photoemission spectroscopy. Analysis of the diffraction rocking curves indicated that the overlayer had a flat honeycomb…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
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…