Related papers: Simulation of reconstructions of the polar ZnO (00…
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…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
The surface structure of the SrTiO$_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…
We perform molecular dynamics simulations to investigate the effect of polar surfaces on the quality (Q)-factors of zinc oxide (ZnO) nanowire-based nanoresonators. We find that the Q-factors in ZnO nanoresonators with free polar (0001)…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The…
In this paper we study crumpled surfaces through Monte Carlo Simulations. The crumpled surface is represented by a cluster of spins pointing up and spins pointing down represent the air both inside and around the surface. We follow the time…
We study ion condensation onto a patterned surface of alternating charges. The competition between self-energy and ion-surface interactions leads to the formation of ionic crystalline structures at low temperatures. We consider different…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
A simple solid-on-solid model, proposed earlier to describe overlayer-induced faceting of bcc(111) surface, is applied to faceting of spherical surfaces covered by adsorbate monolayer. Monte Carlo simulation results show that morphology of…
We report a Monte Carlo simulation of deposition of magnetic particles on a one-dimensional substrate. Incoming particles interact with those that are already part of the deposit via a dipole-dipole potential. The strength of the dipolar…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0 0 0 $\bar 1$) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated via molecular dynamics simulation using reactive force field…
We computed by a Monte Carlo method derived from the Solid on Solid model, the evolution of a polycrystalline thin film deposited on a substrate during thermal treatment. Two types of substrates have been studied: a single crystalline…
A Monte Carlo algorithm to simulate the isothermal recrystallization process of snow is presented. The snow metamorphism is approximated by two mass redistribution processes, surface diffusion and sublimation-deposition. The algorithm is…
Monte Carlo simulation, experiment and continuum theory are used to examine the anchoring exhibited by a nematic liquid crystal at a patterned substrate comprising a periodic array of rectangles that, respectively, promote vertical and…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
The formation of ZnO nanorings and nanohelices with large polar surfaces observed in experiments [Nano Lett. 3, 1625 (2003); J. Am. Chem. Soc. 126, 6703 (2004)] is shown to be a result of the competition between elastic energy, spontaneous…
Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…