Related papers: Reconstructions and faceting of H-covered Al(111)
Endowed with a multitude of exquisite properties such as rich electrochemistry, superb topology and eccentric electromagnetic phenomena, honeycomb layered oxides have risen to the top echelons of science with applications in diverse fields…
Silica or SiO$_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the…
Previous studies have shown that the orientation relationships which develop in hetero-epitaxy are strongly influenced by the alignment of steps in the deposit with the pre-existing steps of the substrate. In this paper we use a combination…
We report a study of structural and electronic properties of a germanium layer on Al(111) using scanning tunneling microscopy (STM), low energy electron diffraction and core-level photoelectron spectroscopy. Experimental results show that a…
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics to catalysts. Here, we are motivated by recent experimental…
In this work, we report the growth of a single mixed Bi$_{1-x}$Sb$_x$ layer, with diverse stoichiometries, on a Ag(111) substrate. The atomic geometry has been thoroughly investigated by low energy electron diffraction, scanning tunneling…
Self-assembled arrays of atomic chains on Si(111) represent a fascinating family of nanostructures with quasi-one-dimensional electronic properties. These surface reconstructions are stabilized by a variety of adsorbates ranging from alkali…
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…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
Molecular beam epitaxy of Ge (111) thin films on epitaxial-Gd2O3/Si(111) substrates is reported, along with a systematic investigation of the evolution of Ge growth, and structural defects in the grown epilayer. While Ge growth begins in…
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 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…
Unlike widely explored complex oxide heterostructures grown along [001], the study of [111]-oriented heterointerfaces are very limited thus far. One of the main challenges is to overcome the polar discontinuity that hinders the epitaxy of…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
Calcite has recently attracted extensive research interest in fields ranging from geoscience to carbon dioxide removal. Although much effort has been made to study the (2x1) reconstruction of the most stable (104) surface, the origin of…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
Using helium atom scattering Hulpke and L"udecke recently observed a giant phonon anomaly for the hydrogen covered W(110) and Mo(110) surfaces. An explanation which is able to account for this and other experiments is still lacking. Below…
At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab-initio molecular dynamics calculations show that the tellurium covered Si(001) surface is an…