Please use this identifier to cite or link to this item: 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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