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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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 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
Projects:	Project title Project leader Project code Project type Površine i nanostrukture: Teorijski pristupi i numerički proračuni [5180] Brako, Radovan 098-0352828-2863 MZOS
Depositing User:	Predrag Lazić
Date Deposited:	31 Jan 2013 15:49
URI:	http://fulir.irb.hr/id/eprint/493
DOI:	10.1103/PhysRevB.81.045401

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