Journal Article

PreJuSER-8160

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

Lazic, P.FZJ* ; Alaei, M. ; Atodiresei, N.FZJ* ; Caciuc, V.FZJ* ; Brako, R. ; Blügel, S.FZJ*

2010
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/11004  doi:10.1103/PhysRevB.81.045401

Abstract: We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle, i.e., discrepancies of adsorption site preferences with experiment which appear in the standard density functional theory calculations, we have applied the relatively new van der Waals-density functional of nonlocal correlation. In all considered cases this reduces or completely solves the site preference discrepancies and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we can pinpoint the length scale at which the correlation plays a major role in the systems considered.

Keyword(s): J

Note: The calculations were performed on the JUMP and Blue/Gene supercomputers at the Forschungszentrum Julich,Germany. Two of us, P. L. and S. B., thank the Deutsche Forschungsgemeinschaft (DFG) (Priority Programme "Molecular Magnetism") and Alexander von Humboldt foundation for financial support. N. A. acknowledges the support of Japan Society for the Promotion of Science. R. B. acknowledges the support of MSES of the Republic of Croatia through Project No. 098-0352828-2836EPS.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich Aachen Research Alliance - High-Performance Computing (JARA-HPC)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2010

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