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DFT with nonlocal correlation: A key to the solution of the CO adsorption puzzle

Lazić, Predrag; Alaei, Mojtaba; Atodiresei, Nicolae; Caciuc, Vasile; Brako, Radovan; Blügel, Stefan (2010) DFT with nonlocal correlation: A key to the solution of the CO adsorption puzzle. Physical Review B, 81 (4). 045401-1. ISSN 1098-0121

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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 vdW-DF 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.

Item Type: Article
Uncontrolled Keywords: CO adsorption puzzle; DFT, non-local correlation; transition metals
Subjects: NATURAL SCIENCES > Physics > Condensed Matter Physics
Divisions: Theoretical Physics Division
Project titleProject leaderProject codeProject type
Površine i nanostrukture: Teorijski pristupi i numerički proračuni[5180] Brako, Radovan098-0352828-2863MZOS
Depositing User: Predrag Lazić
Date Deposited: 31 Jan 2013 15:49
DOI: 10.1103/PhysRevB.81.045401

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