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Topics in Catalysis

, Volume 53, Issue 5–6, pp 378–383 | Cite as

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

  • Jess Wellendorff
  • André Kelkkanen
  • Jens Jørgen Mortensen
  • Bengt I. Lundqvist
  • Thomas Bligaard
Original Paper

Abstract

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.

Keywords

Benzene Au(111) Van der Waals RPBE-vdW Density functional theory 

Notes

Acknowledgments

We gratefully thank Professor J.K. Nørskov for his inspiring enthusiasm and support over the years, and congratulate him with the Gabor A. Somorjai Award for Creative Research in Catalysis. We thank Professors G.A. Somorjai and C.T. Campbell for enlightening discussions. J.W. and T.B. thank the Somorjai group for kind hospitality during parts of this work. The Center for Atomic-scale Materials Design is funded by the Lundbeck Foundation, and this work was supported by the Danish Center for Scientific Computing.

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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  • Jess Wellendorff
    • 1
    • 2
  • André Kelkkanen
    • 1
  • Jens Jørgen Mortensen
    • 1
  • Bengt I. Lundqvist
    • 1
  • Thomas Bligaard
    • 1
    • 2
  1. 1.Department of Physics, Center for Atomic-Scale Materials Design (CAMD)Technical University of DenmarkKgs. LyngbyDenmark
  2. 2.Materials Sciences DivisionLawrence Berkeley National LaboratoryBerkeleyUSA

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