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http://hdl.handle.net/1942/14487
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DC Field | Value | Language |
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dc.contributor.author | HAJGATO, Balazs | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2013-01-03T09:05:30Z | - |
dc.date.available | 2013-01-03T09:05:30Z | - |
dc.date.issued | 2012 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, 553, p. 6-10 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/1942/14487 | - |
dc.description.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. | - |
dc.description.sponsorship | The 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.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject.other | Chemistry, Physical; Physics, Atomic, Molecular & Chemical; molecular magnets; half-metallicity; ground-state; nanoribbons; energy; acenes; size; gap | - |
dc.title | Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 10 | - |
dc.identifier.spage | 6 | - |
dc.identifier.volume | 553 | - |
local.format.pages | 5 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.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 | - |
local.publisher.place | AMSTERDAM | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.type.programme | VSC | - |
dc.identifier.doi | 10.1016/j.cplett.2012.10.015 | - |
dc.identifier.isi | 000310772300002 | - |
item.accessRights | Restricted Access | - |
item.contributor | HAJGATO, Balazs | - |
item.contributor | DELEUZE, Michael | - |
item.fullcitation | HAJGATO, 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.validation | ecoom 2013 | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 0009-2614 | - |
crisitem.journal.eissn | 1873-4448 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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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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