000008160 001__ 8160
000008160 005__ 20230426083015.0
000008160 0247_ $$2DOI$$a10.1103/PhysRevB.81.045401
000008160 0247_ $$2WOS$$aWOS:000274002500083
000008160 0247_ $$2Handle$$a2128/11004
000008160 037__ $$aPreJuSER-8160
000008160 041__ $$aeng
000008160 082__ $$a530
000008160 084__ $$2WoS$$aPhysics, Condensed Matter
000008160 1001_ $$0P:(DE-Juel1)VDB74498$$aLazic, P.$$b0$$uFZJ
000008160 245__ $$aDensity functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
000008160 260__ $$aCollege Park, Md.$$bAPS$$c2010
000008160 300__ $$a045401
000008160 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article
000008160 3367_ $$2DataCite$$aOutput Types/Journal article
000008160 3367_ $$00$$2EndNote$$aJournal Article
000008160 3367_ $$2BibTeX$$aARTICLE
000008160 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000008160 3367_ $$2DRIVER$$aarticle
000008160 440_0 $$04919$$aPhysical Review B$$v81$$x1098-0121$$y4
000008160 500__ $$aThe calculations were performed on the JUMP and Blue/Gene supercomputers at the Forschungszentrum Julich,Germany. Two of us, P. L. and S. B., thank the Deutsche Forschungsgemeinschaft (DFG) (Priority Programme "Molecular Magnetism") and Alexander von Humboldt foundation for financial support. N. A. acknowledges the support of Japan Society for the Promotion of Science. R. B. acknowledges the support of MSES of the Republic of Croatia through Project No. 098-0352828-2836EPS.
000008160 520__ $$aWe study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle, i.e., discrepancies of adsorption site preferences with experiment which appear in the standard density functional theory calculations, we have applied the relatively new van der Waals-density functional of nonlocal correlation. In all considered cases this reduces or completely solves the site preference discrepancies and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we can pinpoint the length scale at which the correlation plays a major role in the systems considered.
000008160 536__ $$0G:(DE-Juel1)FUEK412$$2G:(DE-HGF)$$aGrundlagen für zukünftige Informationstechnologien$$cP42$$x0
000008160 542__ $$2Crossref$$i2010-01-05$$uhttp://link.aps.org/licenses/aps-default-license
000008160 588__ $$aDataset connected to Web of Science
000008160 650_7 $$2WoSType$$aJ
000008160 7001_ $$0P:(DE-HGF)0$$aAlaei, M.$$b1
000008160 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b2$$uFZJ
000008160 7001_ $$0P:(DE-Juel1)130583$$aCaciuc, V.$$b3$$uFZJ
000008160 7001_ $$0P:(DE-HGF)0$$aBrako, R.$$b4
000008160 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b5$$uFZJ
000008160 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.81.045401$$bAmerican Physical Society (APS)$$d2010-01-05$$n4$$p045401$$tPhysical Review B$$v81$$x1098-0121$$y2010
000008160 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.81.045401$$gVol. 81, p. 045401$$n4$$p045401$$q81<045401$$tPhysical review / B$$v81$$x1098-0121$$y2010
000008160 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.81.045401
000008160 8564_ $$uhttps://juser.fz-juelich.de/record/8160/files/PhysRevB.81.045401.pdf$$yOpenAccess
000008160 8564_ $$uhttps://juser.fz-juelich.de/record/8160/files/PhysRevB.81.045401.gif?subformat=icon$$xicon$$yOpenAccess
000008160 8564_ $$uhttps://juser.fz-juelich.de/record/8160/files/PhysRevB.81.045401.jpg?subformat=icon-180$$xicon-180$$yOpenAccess
000008160 8564_ $$uhttps://juser.fz-juelich.de/record/8160/files/PhysRevB.81.045401.jpg?subformat=icon-700$$xicon-700$$yOpenAccess
000008160 8564_ $$uhttps://juser.fz-juelich.de/record/8160/files/PhysRevB.81.045401.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000008160 909CO $$ooai:juser.fz-juelich.de:8160$$pdnbdelivery$$pVDB$$pdriver$$popen_access$$popenaire
000008160 9141_ $$y2010
000008160 915__ $$0LIC:(DE-HGF)APS-112012$$2HGFVOC$$aAmerican Physical Society Transfer of Copyright Agreement
000008160 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000008160 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000008160 9131_ $$0G:(DE-Juel1)FUEK412$$aDE-HGF$$bSchlüsseltechnologien$$kP42$$lGrundlagen für zukünftige Informationstechnologien (FIT)$$vGrundlagen für zukünftige Informationstechnologien$$x0
000008160 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$gIAS$$kIAS-1$$lQuanten-Theorie der Materialien$$x1$$zIFF-1
000008160 9201_ $$0I:(DE-Juel1)VDB781$$d31.12.2010$$gIFF$$kIFF-1$$lQuanten-Theorie der Materialien$$x0
000008160 9201_ $$0I:(DE-82)080009_20140620$$gJARA$$kJARA-FIT$$lJülich-Aachen Research Alliance - Fundamentals of Future Information Technology$$x2
000008160 9201_ $$0I:(DE-Juel1)VDB1346$$gJARA$$kJARA-HPC$$lJülich Aachen Research Alliance - High-Performance Computing$$x3
000008160 970__ $$aVDB:(DE-Juel1)117059
000008160 9801_ $$aFullTexts
000008160 980__ $$aVDB
000008160 980__ $$aConvertedRecord
000008160 980__ $$ajournal
000008160 980__ $$aI:(DE-Juel1)IAS-1-20090406
000008160 980__ $$aI:(DE-Juel1)PGI-1-20110106
000008160 980__ $$aI:(DE-82)080009_20140620
000008160 980__ $$aI:(DE-82)080012_20140620
000008160 980__ $$aUNRESTRICTED
000008160 981__ $$aI:(DE-Juel1)PGI-1-20110106
000008160 981__ $$aI:(DE-Juel1)VDB881
000008160 981__ $$aI:(DE-Juel1)VDB1346
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.136.B864
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.98.176103
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.99.169903
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/jp710890a
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.92.246401
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.95.109902
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/qua.20315
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/jp002302t
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.77.085414
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/1367-2630/10/6/063020
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.96.146107
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/21/8/084203
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.77.121404
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.76.125112
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.77.3865
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.80.890
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.47.558
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.54.11169
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.50.17953
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.susc.2007.01.052
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.103.056401
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/19/30/305004
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.79.201105
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.76.195440
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.7413
000008160 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.80.045402