Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/14487
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dc.contributor.authorHAJGATO, Balazs-
dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2013-01-03T09:05:30Z-
dc.date.available2013-01-03T09:05:30Z-
dc.date.issued2012-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, 553, p. 6-10-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/14487-
dc.description.abstractNon-local MP2-like electron correlation in DFT calculations employing the double hybrid dispersion corrected B2PLYD functional is found to systematically quench anti-ferromagnetism in a variety of hexagonal graphene nanoflakes. The scaling in size of the associated spin contamination demonstrates further the artefactual character of any spin-polarization of electron densities in singlet electronic states.-
dc.description.sponsorshipThe computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government – department EWI. This Letter has been supported by the FWO-Vlaanderen, the Flemish branch of the Belgian National Science Foundation, and by the Bijzonder-OnderzoeksFonds (BOF: special research fund) at Hasselt University. M. S. D and B. H. especially acknowledge financial support from a Research Program of the Research Foundation - Flanders (FWO_Vlaanderen; project number G.0350.09N, entitled 'From orbital imaging to quantum similarity in momentum space'.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.subject.otherChemistry, Physical; Physics, Atomic, Molecular & Chemical; molecular magnets; half-metallicity; ground-state; nanoribbons; energy; acenes; size; gap-
dc.titleQuenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation-
dc.typeJournal Contribution-
dc.identifier.epage10-
dc.identifier.spage6-
dc.identifier.volume553-
local.format.pages5-
local.bibliographicCitation.jcatA1-
dc.description.notesDeleuze, MS (reprint author), Hasselt Univ, Res Grp Theoret Chem & Mol Modelling, B-3590 Diepenbeek, Belgium. [Hajgato, Balazs] VUB, Eenheid Algemene Chem ALGC, B-1050 Brussels, Belgium. michael.deleuze@uhasselt.be-
local.publisher.placeAMSTERDAM-
local.type.refereedRefereed-
local.type.specifiedArticle-
local.type.programmeVSC-
dc.identifier.doi10.1016/j.cplett.2012.10.015-
dc.identifier.isi000310772300002-
item.fulltextWith Fulltext-
item.contributorHAJGATO, Balazs-
item.contributorDELEUZE, Michael-
item.accessRightsRestricted Access-
item.fullcitationHAJGATO, Balazs & DELEUZE, Michael (2012) Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation. In: CHEMICAL PHYSICS LETTERS, 553, p. 6-10.-
item.validationecoom 2013-
crisitem.journal.issn0009-2614-
crisitem.journal.eissn1873-4448-
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