Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation

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.

Publication year:2012

Keywords:Chemistry, Physical, Physics, Atomic, Molecular & Chemical, molecular magnets, half-metallicity, ground-state, nanoribbons, energy, acenes, size, gap

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BOF-publication weight:1

CSS-citation score:1

Authors from:Higher Education

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