RPBE-vdW Description of Benzene Adsorption on Au(111)

Density functional theory has become a popular methodology for the analysis of molecular adsorption on surfaces. Despite this popularity, there exist adsorption systems for which commonly used exchange–correlation functionals fail miserably. Particularly those systems where binding is due to van der...

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Bibliographic Details
Published inTopics in catalysis Vol. 53; no. 5-6; pp. 378 - 383
Main Authors Wellendorff, Jess, Kelkkanen, André, Mortensen, Jens Jørgen, Lundqvist, Bengt I., Bligaard, Thomas
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.05.2010
Subjects
Benzene
Catalysis
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Density functional theory
Industrial Chemistry/Chemical Engineering
Original Paper
Pharmacy
Physical Chemistry
RPBE-vdW
Van der Waals
RPBE-vdW
Density functional theory
Van der Waals
Au
Benzene
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Summary:Density functional theory has become a popular methodology for the analysis of molecular adsorption on surfaces. Despite this popularity, there exist adsorption systems for which commonly used exchange–correlation functionals fail miserably. Particularly those systems where binding is due to van der Waals interactions. The adsorption of benzene on Au(111) is an often mentioned such system where standard density functionals predict a very weak adsorption or even a repulsion, whereas a significant adsorption is observed experimentally. We show that a considerable improvement in the description of the adsorption of benzene on Au(111) is obtained when using the so-called RPBE-vdW functional.
ISSN:1022-5528
1572-9028
1572-9028
DOI:10.1007/s11244-010-9443-6