This title appears in the Scientific Report :
2010
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.81.045401 in citations.
Please use the identifier: http://hdl.handle.net/2128/11004 in citations.
Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
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 fu...
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Personal Name(s): | Lazic, P. |
---|---|
Alaei, M. / Atodiresei, N. / Caciuc, V. / Brako, R. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich Aachen Research Alliance - High-Performance Computing; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IFF-1 |
Published in: | Physical Review B Physical review / B, 81 81 (2010 2010) 4 4, S. 045401 045401 |
Imprint: |
College Park, Md.
APS
2010
|
Physical Description: |
045401 |
DOI: |
10.1103/PhysRevB.81.045401 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
81 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/11004 in citations.
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. |