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Start Over Author "Mallia, G." Journal computational materials science
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2. An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface

Author

Scaranto, J., Mallia, G., and Harrison, N.M.

Subjects
*BINDING energy, *ADSORPTION (Chemistry), *MOLECULES, *FLUOROETHYLENE, *RUTILE, *TITANIUM dioxide
Abstract

Abstract: A model for investigating surface adsorption in the limit of low coverage within a periodic supercell formalism is described. The model facilitates the analysis of the contributions to the adsorption energy in terms of interaction, distortion and binding constants defined between nearest and next-nearest adsorbed molecules; both direct and surface-mediated effects are considered. As an example the adsorption of vinyl fluoride at the rutile TiO2(110) surface is studied. [Copyright &y& Elsevier]

Published
2011
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