Related papers: Ab initio calculations for bromine adlayers on the…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…
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…
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
We have performed ab initio electronic structure calculations of C and S adsorption on two vicinal surfaces of Pd with different terrace geometry and width. We find both adsorbates to induce a significant perturbation of the surface…
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$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
The structure of CO adsorbates on the Rh(110) surface is studied at full coverage using first-principles techniques. The relative energies of different adsorbate geometries are determined by means of accurate structure optimizations. In…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
We study the energetics, the electronic structure, and the ballistic transport of an infinite Au monatomic chain with an adsorbed CO molecule. We find that the bridge adsorption site is energetically favored with respect to the atop site,…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop adsorption sites of CO, finding that the bridge site is…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…
The vibrational and structural properties of a single-domain Si(001)-(2x1) surface upon ethylene adsorption have been studied by density functional cluster calculations and high-resolution electron energy loss spectroscopy. The detailed…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…