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http://hdl.handle.net/1942/14487
Title: | Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation | Authors: | HAJGATO, Balazs DELEUZE, Michael |
Issue Date: | 2012 | Publisher: | ELSEVIER SCIENCE BV | Source: | CHEMICAL PHYSICS LETTERS, 553, p. 6-10 | Abstract: | Non-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. | Notes: | Deleuze, 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 | Keywords: | Chemistry, Physical; Physics, Atomic, Molecular & Chemical; molecular magnets; half-metallicity; ground-state; nanoribbons; energy; acenes; size; gap | Document URI: | http://hdl.handle.net/1942/14487 | ISSN: | 0009-2614 | e-ISSN: | 1873-4448 | DOI: | 10.1016/j.cplett.2012.10.015 | ISI #: | 000310772300002 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2013 |
Appears in Collections: | Research publications |
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hajgato 1.pdf Restricted Access | Published version | 1.42 MB | Adobe PDF | View/Open Request a copy |
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