RPBE-vdW Description of Benzene Adsorption on Au(111)
- 547 Downloads
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.
KeywordsBenzene Au(111) Van der Waals RPBE-vdW Density functional theory
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.
- 1.Somorjai GA (1981) Chemistry in two dimensions: surfaces. Cornell University Press, Ithaca, NYGoogle Scholar
- 3.Somorjai GA (1994) Introduction to surface chemistry and catalysis. Wiley–Interscience, New YorkGoogle Scholar
- 25.Johnston K, Kleis J, Lundqvist BI, Nieminen RM (2008) Phys. Rev B 77:121404(R)Google Scholar
- 29.Nogueira F, Castro A, Marques MAL (2003) In: Fiolhais C, Nogueira F, Marques MAL (eds) A primer in density functional theory. Springer, HeidelbergGoogle Scholar