相关论文: Te covered Si(001): a variable surface reconstruct…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
The Te-covered Si(111) surface has received recent interest as a template for the epitaxy of van der Waals (vdW) materials, e.g. Bi$_2$Te$_3$. Here, we report the formation of a Te buffer layer on Si(111)$-$(7$\times$7) by low-energy…
The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstructions, depending on preparation conditions and thermal…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…
We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3 x 2) reconstruction of the beta-SiC(001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously…
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…
A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom…
The reconstructions of the InP(001) surface prepared by molecular beam epitaxy have been studied with in situ reflection high-energy electron diffraction (RHEED) and scanning tunneling microscopy (STM). The growth chamber contains a highly…
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…
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…
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…
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…
The structure of the $(\sqrt{31}\times \sqrt{31})R\pm9^\circ$ reconstructed phase on sapphire (0001) surface is investigated by means of a simulation based on the energy minimization. The interaction between Al adatoms is described with the…
A yet unknown surface reconstruction of V3Si(001), which is most likely induced by carbon, is used to investigate the quasi-particle energy gap at the atomic scale by a cryogenic scanning tunneling microscope. The width of the gap was…
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic…
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 formation of a novel surface reconstruction upon Co deposition on freshly cleaved Ge(111)2x1 surfaces is studied by means of scanning tunneling microscopy (STM) at low temperature. The deposited Co atoms are immobile at substrate…
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…
The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…