Showing papers in "Surface Science in 2005"

TL;DR: In this paper, the geometry and electronic structure of reduced ceria surfaces with oxygen vacancies were examined using first principles density functional theory (DFT), with the inclusion of on site electronic correlations, and it was shown that the (1, 1, 0) surface has the lowest vacancy formation energy.

TL;DR: In this article, periodic density functional theory (DFT) calculations of bulk ceria and its low index surfaces (1, 1/1), (1/1/0), and (1 /0/0) were presented.

TL;DR: From an interplay between high-resolution scanning tunneling microscopy (STM) and density functional theory (DFT), the authors in this paper discuss the origin of various point defects on reduced rutile TiO2(1/1/0)-(1 × 1) surfaces.

TL;DR: In this paper, a well-adherent surface of titanium oxide nanoparticles was produced on cellulose fibers at low temperature from an aqueous titania sol that was obtained via hydrolysis and condensation reactions of titanium isopropoxide in water.

TL;DR: In this paper, the effect of background subtraction on the analysis results of X-ray photoelectron spectroscopy (XPS) was studied for the case of two chemical states in both samples.

TL;DR: In this article, the authors investigated the dissociation of methane on the terraces and steps of a Ni(1/1) surface and found that the steps exhibit a higher activation energy than terraces, in complete agreement with their calculated difference in activation energy of 17kJ/mol.

TL;DR: In this paper, the authors demonstrate that Ag nanoparticles can be prepared on HOPG with relatively narrow size distributions, allowing investigations on size-dependent changes of electronic and chemical properties of nanoparticles.

TL;DR: The role of transition metal 3d states in the adsorption of h-BN has been studied by NEXAFS and PE spectroscopies and by work function measurements as discussed by the authors.

TL;DR: The thermal stability and structural characteristics for gate stack structure of HfO2 dielectrics grown by DC reactive magnetron sputtering were investigated by X-ray diffraction and Xray photoelectron spectroscopy as discussed by the authors.

TL;DR: In this paper, the oxidation of dodecanethiol on gold is explored for various 12-h exposures to ambient laboratory air and light, and X-ray photoelectron spectroscopy (XPS) reveals nearly complete oxidation of the thiolate in air-exposed samples, and a decrease in carbon signal on the surface.

TL;DR: In this paper, the authors investigated the adsorption geometries and energies of H3PO3 on the TiO2 anatase (1 0 1) surface using quantum-chemical periodic hybrid ab initio Hartree Fock density functional theory calculations employing the B3LYP functional and a split-valence basis set.

TL;DR: In this article, a simple scheme for the estimation of oxygen binding energies on transition metal surface alloys is presented, based on a simple d-band center model of the alloy surfaces.

TL;DR: In this article, Dienwiebel et al. provided additional experimental evidence that superlubricity has been taken place between a small graphite flake attached to the scanning tip and the graphite surface.

TL;DR: In this paper, the origin of the carbon nanomesh template arises from the self-organization of excess carbon atoms forming a honeycomb arrangement atop the 6H-SiC(0, 0,0,1) surface after annealing at 1100°C.

TL;DR: In this article, the results of first-principles calculations on two possible terminations of the (0, 0, 1) surfaces of the perovskite crystals were presented.

TL;DR: In this paper, the authors investigated the effect of surface oxygen coverage on the formation of a new, high-density ordered phase on Pt(1.1) using temperature programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS), and low energy electron diffraction (LEED).

TL;DR: In this article, the authors used the Raman spectra, TEM, XPS, UV-visible and PL spectra to characterize the structure and composition of the TiO 2 -CeO 2 composite films with photocatalysis.

TL;DR: In this article, a self-assembled array of highly perfect Si nanowires provided a simple, atomically precise, novel template that may impact a wide range of applications, and demonstrated that in the large ensemble each individual nanowire is a well-defined quantum object comprising only two distinct silicon atomic environments.

TL;DR: In this paper, the adsorption characteristics of the intermediate reactants of a multistep reaction on a gold film electrode in alkaline solutions were studied by combining surface plasmon resonance (SPR) measurements with Fourier transform electrochemical impedance spectroscopy (FT-EIS).

TL;DR: In this paper, a comprehensive study of the local and supramolecular adsorption structures created by the chiral R- and S-enantiomers of alanine on the Cu(1/1/0) surface has been conducted using a multi-technique approach.

TL;DR: In this paper, the electronic, magnetic and structural properties of atomic oxygen adsorbed in on-surface and subsurface sites at the two most densely packed iron surfaces were investigated using density functional theory combined with a thermodynamics formalism.

TL;DR: In this article, density functional theory results of the structure and energetics of selected low index stoichiometric surfaces of the anatase and rutile titanium dioxide polymorphs, passivated with complete monolayers of adsorbates chosen to represent acidic and basic conditions.

TL;DR: In this article, the structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated within ab initio density functional theory (DFT).

TL;DR: In this article, the surface segregation in Pd-based alloys has been investigated by density-functional band-structure calculations, and the results were in very good agreement with experimental data where available.

TL;DR: In this paper, the DFT-GGA periodic calculations for the O vacancies in the bulk and selected slabs of TiO2-rutile, TiO 2-anatase, and SnO 2 rutile as well as their hydrogenation are presented.

TL;DR: In this paper, X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), ellipsometry, and contact angle measurements were used to compare the efficiency of different plasmas and explore their respective influence on the surface topology.

TL;DR: In this paper, a femtosecond broad-band multiplex spectroscopy setup with a polycrystalline Pt electrode with both CO-free and CO-saturated electrolytes was used for simultaneous electrochemical and vibrational sum-frequency generation.

TL;DR: In this article, the reactivity of Pd 70 Au 30 (1.1/1) and Pd 1/1/0 surfaces was investigated for gas phase hydrogenation of 1,3-butadiene in a static reactor.

TL;DR: In this article, a plane wave density functional theory has been employed to analyze the structure of alanine adlayers on the Cu(1/1/0) surface, and it has been shown that the most stable racemic and enantiopure alanines form pseudoracemate adlays.

TL;DR: In this paper, the authors describe a technique that allows to deposit metal on top of a self-assembled monolayer (SAM) by forming monoatomic high platinum islands on a 4-mercaptopyridine SAM on Au(1.1) by immersing the SAM-covered gold electrode in an aqueous solution of K 2 PtCl 4 without potential control.