Related papers: CO adsorption on Cu(211) surface: first principle …
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
We present trends in the multilayer relaxations of several vicinals of Cu(100) and Cu(111) of varying terrace widths and geometry. The electronic structure calculations are based on density functional theory in the local density…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
Adsorption of CO at the Sr$_3$Ru$_2$O$_7$(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single crystals terminate in an almost perfect SrO surface. At 78 K,…
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…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both…
We perform a joint experimental-theoretical study of the electrochemical oxidation of CO on copper (Cu) under alkaline conditions. Using cyclic voltammetry on Cu single crystal surfaces, we demonstrate that both Cu terraces and steps show…
We have examined the effect of a c(2x2) overlayer of CO on the surface phonons of the substrate, Cu(001), by applying the density functional perturbation theory with both the local (LDA) and the generalized-gradient (GGA) density…
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…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
Carbon monoxide (CO) absorption in the sub-damped Lyman-$\alpha$ absorber at redshift $z_{abs} \simeq 2.69$, toward the background quasar SDSS J123714.60+064759.5 (J1237+0647), was investigated for the first time in order to search for a…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they…