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

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dc.creatorLazic, P.
dc.creatorAlaei, M.
dc.creatorAtodiresei, N.
dc.creatorCaciuc, V.
dc.creatorBrako, R.
dc.creatorBlugel, S.
dc.date2008-10-13
dc.date.accessioned2026-07-07T10:09:38Z
dc.date.available2026-07-07T10:09:38Z
dc.descriptionWe 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 we have applied the relatively new vdW-DF theory of nonlocal correlation. The application of the vdW-DF functional in all considered cases improves or completely solves the discrepancies of the adsorption site preference and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we pinpoint the length scale at which the correlation plays a major role in the systems considered.
dc.identifierhttps://arxiv.org/abs/0810.2269
dc.identifierhttp://arxiv.org/abs/0810.2269
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/171382
dc.subjectMaterials Science
dc.titleThe nonlocal correlation: A key to the solution of the CO adsorption puzzle
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