Showing papers in "Surface Science in 2006"

TL;DR: In this paper, a scheme for fitting the Ni 2p spectra using multiplet envelopes is proposed, based on charge transfer assignments of the main peak at 854.6 eV and the broad satellite centred at around 861 eV to the cd 9 L and the unscreened cd 8 final state configurations, respectively.

TL;DR: In this paper, all-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular for the freeelectron-like metal surfaces, Mg(0 0 0 0 1) and Al(1 1 1), and for the transition metal surfaces.

TL;DR: In this paper, a detailed investigation of the interface bonding of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(1 1/1) and Ag( 1 1/0) surfaces by a combination of structural and electronic techniques is presented.

TL;DR: In this paper, photoelectron spectroscopy, low-energy electron diffraction, and scanning probe microscopy were used to investigate the electronic and structural properties of graphite layers grown by solid state graphitization of SiC(0, 0, 0, 1) surfaces.

TL;DR: In this paper, the authors constructed an embedded-atom potential for Fe by fitting to both experimental and first-principles results, and the potential was used in tandem with molecular-dynamics simulations to calculate the thermal expansion of both BCC-Fe and FCC-Fe, the phonon dispersion curves, mean square displacements and surface relaxations of the element.

TL;DR: In this article, the authors used high resolution angularly resolved X-ray photoelectron spectroscopy (XPS) to distinguish between monolayer and multilayer films of octadecylphosphonic acid (ODPA) on silicon oxide surfaces.

TL;DR: In this article, the morphology of ceria films grown on a Ru(0 0 0 1) substrate was studied by scanning tunneling microscopy in combination with low-energy electron diffraction and Auger electron spectroscopy.

TL;DR: In this article, Density functional theory (DFT) calculations were performed to investigate the interaction of diamond surface, to represent non-hydrogenated DLC, with N2, H2, and H2O molecules.

TL;DR: In this paper, in situ XPS data were complemented by ex situ TPD results, showing that the Pd(1.1) surface was covered by a 2D oxide and by a supersaturated Oads layer.

TL;DR: In this article, the conditions for such a Rashba-effect at metallic surfaces were discussed and the influence of electric and magnetic exchange fields on these surface states was investigated by comparing ab initio calculations.

TL;DR: In this article, the spontaneous grafting of different para-substituted phenyl groups on carbon and metallic surfaces from diazonium salts solutions was investigated, and the results indicate that redox properties of both partners are of prime importance for grafting.

TL;DR: In this article, the methanol behavior was examined as a function of temperature and Ce oxidation state, and high resolution C 1s and O 1s XPS and C k-edge NEXAFS measurements were performed.

TL;DR: In this paper, the 2D surface oxide (Pd5O4), the supersaturated Oads layer, dissolved oxygen and the ( 67 × 67 ) R 12.2° surface structure was studied by in situ XPS during heating and cooling in 3 × 10−3 −3 −mbar O2.

TL;DR: The structure of hexagonal boron nitride (h-BN) on Pd(1 1 1) was studied with low energy electron diffraction (LEED), photoelectron spectroscopy and scanning tunnelling microscopy (STM) as discussed by the authors.

TL;DR: In this paper, the activation barrier for hydrogenation of CO is found to be lower compared to hydrogen assisted dissociation of CO, which has a smaller activation barrier than direct dissociation, and the reaction steps with high activation barriers are eliminated.

TL;DR: In this paper, an extensive theoretical study of a self-assembled monolayer of a prototype π-conjugated thiol on Au(1.1 ) is presented, and the observed interfacial phenomena are rationalized in terms of charge fluctuations and electrostatics at the atomic length scale.

TL;DR: In this paper, a detailed characterization of chemically oxidized Ti surfaces at the nanoscale was carried out and the morphology, structure, and chemical composition of the Ti surface were examined thoroughly.

TL;DR: In this article, the role of adsorbed atomic oxygen and adorbed OH in the oxidation of ammonia on Pt{1, 1, 1} has been investigated by means of density functional theory calculations.

TL;DR: In this article, bimetallic Pd-Ag model catalysts were prepared by physical vapor deposition on thin alumina films and the morphology and structure of the Pd−Ag particles were studied by STM, XPS, and by TPD and IRAS of CO.

TL;DR: In this article, the Sb 4d and S 2p spectra have been fitted to two and three doublets respectively, and the linewidth for all peaks is 0.53 eV.

TL;DR: In this article, the effect of irradiation with Al Kα X-rays during an XPS measurement upon the surface vanadium oxidation state of a fresh in vacuum cleaved V 2 O 5 (0.0.1) crystal was examined.

TL;DR: In this paper, the shape and nucleation kinetics of three-dimensional islands formed during the electrochemical deposition of copper were studied using in situ transmission electron microscopy (TEM).

TL;DR: In this paper, the surface properties of diamond are reviewed with special emphasis on the new kind of transfer doping mechanism, where holes are injected by acceptors located at the surface instead of inside the host lattice.

TL;DR: In this paper, the dissociative adsorption of ethylene (C2H4) on Ni(1 1 1) was studied by scanning tunneling microscopy (STM) and density functional theory (DFT) calculations.

TL;DR: In this article, density functional theory (DFT) calculations performed at B3LYP/6-31G∗∗ level are employed to study water and ammonia adsorption and dissociation on (1,0,1) and (0,0,1) TiO2 anatase surfaces both represented by totally fixed and partially relaxed Ti2O9H10 cluster models.

TL;DR: In this paper, the growth and alloying of thin Zn layers on Pd(1.1) was investigated using X-ray and ultraviolet photoelectron spectroscopy as well as low energy electron diffraction and correlated with density functional calculations.

TL;DR: In this paper, the adsorption of alanine on Cu{1/1/0} was studied by a combination of near edge X-ray absorption fine structure (NEXAFS) spectroscopy, Xray photoelectron spectroscopic (XPS) and density functional theory (DFT).

TL;DR: In this article, the results of angle-resolved XPS measurements are consistent with a structure of oxide film with the outermost part enriched in V 2 O 5 and VO 2 oxides and with V 2O 3 and VO oxides located in the inner region of the oxide layer.

TL;DR: In this article, the role of the interparticle distance on the catalytic activity was discussed and two desorption features were observed and assigned to kinks/steps in the gold surface and the Au-TiC interface.

TL;DR: In this paper, the authors studied the adsorption of O 2 and O 3 (ozone) on an Au(2.1.1) stepped surface and found that molecular oxygen (O 2 ) was not activated to dissociate and produce oxygen adatoms even under high-pressure (700 Torr) conditions with the sample at 300-450 K.