Geschke, D Bastug, T Jacob, T Fritzsche, S Sepp, W D Fricke, B Adsorption of CO on a Platinum (111) surface: a study within a four-component relativistic density functional approach We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of the strong relativistic effects. A limited number of atoms in the framework of a cluster approach is used to describe the surface. Different adsorption sites are investigated. We found that CO is preferably adsorbed at the top position. eng 2001

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Imported from Invenio. Wu Ming Wei Metiu, H The effect of strain on the adsorption of CO on Pd(100) J. Chem. Phys. We study how the binding energy, the vibrational frequencies and theadsorption isotherm of CO on Pd(100) are modified when the solid is subject touniform strain. The parameters controlling the thermodynamics of adsorption(the adsorption energy, the vibrational frequencies of the adsorbed moleculesand the interaction energy between the molecules) have been calculated by usingdensity functional theory. These parameters are then used in a grand canonicalMonte Carlo simulation that determines the CO coverage when the surface is inthermodynamic equilibrium with a CO gas, at a specified pressure andtemperature. We find that this is substantially affected by the strain. Ourresults, along with those obtained by others, suggest that the development of"elastochemistry", a study of the change in the chemical properties of asurface when subjected to strain, will lead to interesting and measurableresults. It also suggests that differences in chemical activity betweenclusters on a support and clusters in gas phase may be partly due to the straininduced when a cluster is placed on the support. eng 2000

http://documents.cern.ch/cgi-bin/setlink?base=preprint&categ=cond-mat&id=0002394;

Imported from Invenio.