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

Autori
Lazić, Predrag ; Alaei, Mojtaba ; Atodiresei, Nicolae ; Caciuc, Vasile ; Brako, Radovan ; Blügel, Stefan

Izvornik
Physical review. B, Condensed matter and materials physics (1098-0121) 81 (2010), 4; 045401, 6

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
CO adsorption puzzle ; DFT ; non-local correlation ; transition metals

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA