期刊
PHYSICAL REVIEW B
卷 81, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.045401
关键词
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资金
- Deutsche Forschungsgemeinschaft (DFG)
- Japan Society for the Promotion of Science
- MSES of the Republic of Croatia [098-0352828-2836EPS]
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.
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