Related papers: Energetics and bonding properties of the Ni/$\beta…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
We study the mechanism leading to the metallization of the $\beta$-SiC(001) Si-rich surface induced by hydrogen adsorption. We analyze the effects of band bending and demonstrate the existence of a quasi-2D electron gas, which originates…
Ni/Cu(001) is known as a unique system showing the spin-reorientation transition from an in-plane to out-of-plane magnetization direction when the Ni-overlayer thickness is increased. We investigate different relaxed multilayer structures…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
The energetics of H$_2$ interacting with the Si(100) surface is studied by means of {\em ab initio} total energy calculations within the framework of density functional theory. We find a direct desorption pathway from the mono-hydride phase…
The local adsorption geometries of the (2x2)-N and the (sqrt(3)x sqrt(3))R30^o -N phases on the Ru(0001) surface are determined by analyzing low-energy electron diffraction (LEED) intensity data. For both phases, nitrogen occupies the…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…
We have calculated the surface stress induced on adsorption of c(2x2) overlayers of O and C, using first principles electronic structure calculations based on density functional theory within the local density approximation(LDA) and…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…