The role of orbital polarization for ultrafast charge transfer between an atomic adsorbate and a substrate is explored. Core hole clock spectroscopy with linearly polarized x-ray radiation allows to selectively excite adsorbate resonance states with defined spatial orientation relative to the substrate surface. For c(4 x 2)S/Ru(0001) the charge transfer times between the sulfur 2s(-1)3p*+1 anti...

The adsorption energy of reactant molecules and reaction intermediates is one of the key descriptors of catalytic activity of surfaces and is commonly used as a metric in screening materials for design of heterogeneous catalysts. The efficacy of such screening schemes depends on the accuracy of calculated adsorption energies under reaction conditions. These adsorption energies can depend strong...

The surface enhanced Raman spectra of halide ions adsorbed on colloidal silver surfaces can be explained by an interacting dipole model of a discrete adsorbate superlattice. Both (100) and (111) surfaces have been modeled, and simulated spectra for a range of adsorbate coverage fractions and sol particle facet sizes give good agreement with experimental spectra. The model is useful for assessin...

Gas adsorption with complementary adsorbate molecules (N2, Ar, CO2, O2, and H2) allows to reveal the porosity of hard carbons.

The influence of oxygen plasma treatments on the surface chemistry and electronic properties of unintentionally doped and Mg-doped In 2 O 3 (111) films grown by plasma-assisted molecular beam epitaxy or metal-organic chemical vapor deposition is studied by photoelectron spectroscopy. We evaluate the impact of semiconductor processing technology relevant treatments by an inductively coupled oxyg...

Quasiclassical trajectory studies have been performed for the reaction between an H ~or D! atom incident from the gas phase and a H ~or D! atom adsorbed onto a Cu~111! surface. Results from a density functional calculation of the interaction between H and a Cu~111! surface are used to construct a detailed potential energy surface which contains all six nuclear degrees of freedom. Impacts of the...

This paper is concerned with the adsorbate-induced phase transition model on a catalytic surface introduced by Hildebrand et al [2] and Mikhailov et al [3, 7]. They showed that microreactors with submicroreactor and nanometer sizes may spontaneously develop in surface chemical reactions by a non-equilibrium selforganization process. The self-organized micrometers represent localized structure r...