Related papers: DFT study of Rb/Si(100)-2x1 System
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
We study a highly controllable perfect plasmonic absorber -- a thin metamaterial layer which possess balanced electric and magnetic responses in some frequency range. We show that this regime is compatible with both metal-backed variant of…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…
We propose a new approach to obtain the nanoscale morphology of rough surfaces from low-temperature adsorption experiments. Our method is based on one of the most realistic models of rough surfaces formulated in terms of random correlated…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
The effect of the adsorption of a polypeptide on the lateral interaction of dimyristoylphosphatidylserine molecules in different phase states on the surface of a 10\,mM KCl aqueous solution has been studied. Changes in the surface pressure…
By learning the optimal policy with a double deep Q-learning network, we design ultra-broadband, biomimetic, perfect absorbers with various materials, based the structure of a moths eye. All absorbers achieve over 90% average absorption…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Adsorption of tetramer built of four identical spheres was studied numerically using the Random Sequential Adsorption (RSA) algorithm. Tetramers were adsorbed on a two dimensional, flat and homogeneous surface. Two different models of the…
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…
Isolated and full monolayer adsorption of various carboranethiol (C$_2$B$_{10}$H$_{12}$S) isomers on gold (111) surface have been investigated using both the standard and van der Waals density functional theoretical calculations. The effect…
Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential…
We investigate the influence of slab thickness on the electronic structure of the Si(100)-p(2x2) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab…
In this study we employ Density Functional Theory (DFT) methods to investigate the surface energy barrier for electron emission (surface barrier) and thermodynamic stability of Ba and Ba-O species adsorption under conditions of high…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
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…
We report studies of random sequential adsorption on the pre-patterned Bethe lattice. We consider a partially covered Bethe lattice, on which monomers and dimers deposit competitively. Analytical solutions are obtained and discussed in the…