相关论文: Adsorption of silicon on Au(110): an ordered two d…
We present a complete characterisation at the nanoscale of the growth and structure of single-layer tungsten disulfide (WS$_2$) epitaxially grown on Au(111). Following the growth process in real time with fast x-ray photoelectron…
Using scanning tunneling microscopy together with the first-principles density functional theory calculations we study structural properties of the Si(111)5x2-Au surface covered by Ag adatoms. The STM topography data show that a…
We present the first resonant x-ray reflectivity measurements from a liquid surface. The surface structure of the liquid Hg-Au alloy system just beyond the solubility limit of 0.14at% Au in Hg had previously been shown to exhibit a unique…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
In this paper, we analyse the optical absorption in porous silicon . This is the first attempt to explicitly demonstrate that it is not possible to extract the band gap of such low dimensional nanostructures like porous silicon from a Tauc…
We discuss the possibility of a 2D ordered structure formed upon deposition of Si on metal surfaces. We investigate the atomic and electronic structure of the Si-$(\sqrt{19}\times\sqrt{19})R23.4^{\circ}$/Pt(111) surface reconstruction by…
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…
Adsorption of $O_{2}$ molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of $O_{2}$ molecule on the Al(111) surface using hybrid functionals. In contrast to the…
The adsorption kinetics of CO on PdAu bimetallic clusters, containing 140 $\pm$ 12 atoms and a composition varying between 0% and 55% of Pd atoms, is investigated by a pulsed molecular beam method (MBRS). The clusters are grown on a…
The ordered arrays of Ag nanowires and nanodots have been grown in ultra-high vacuum on the Si(5 5 7) surface containing regular steps of three bilayer height. Formation of Ag nanostructures have been studied by scanning tunneling…
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…
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 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…
We investigated the growth of titanium oxide two-dimensional (2D) nanostructures on Au(111), produced by Ti evaporation and post-deposition oxidation. Scanning tunneling microscopy and spectroscopy (STM and STS) and low-energy electron…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
We study the dipole formation at the surface formed by -CH3 and -CF3 terminated shortchain alkyl-thiolate monolayers on Au(111). In particular, we monitor the change in work function upon chemisorption using density functional theory…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
Recently, a giant spin splitting has been observed in surface alloys on noble metal (111) surfaces as a result of a strong structural modification at the surface as well as the large atomic spin-orbit interaction (SOI) of the alloy atoms.…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
The morphology of epitaxial structures formed in solidification of liquid Au films on the Au(110) surface was studied by molecular dynamics simulation based on a many--body interatomic potential. The (1x2) reconstructed and smooth phase at…