Spin coupling around a carbon atom vacancy in graphene (Articolo in rivista)

Type
Label
  • Spin coupling around a carbon atom vacancy in graphene (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.88.195424 (literal)
Alternative label
  • M. Casartelli S. Casolo G. F. Tantardini R. Martinazzo (2013)
    Spin coupling around a carbon atom vacancy in graphene
    in Physical review. B, Condensed matter and materials physics (Online); The American Physical Society, College Park, MD 20740-3844 (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M. Casartelli S. Casolo G. F. Tantardini R. Martinazzo (literal)
Pagina inizio
  • 195424 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 88 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Chimica, Università degli Studi di Milano Dipartimento di Chimica, Università degli Studi di Milano Dipartimento di Chimica, Università degli Studi di Milano e CNR-ISTM, Milan, Italy Dipartimento di Chimica, Università degli Studi di Milano e CNR-ISTM, Milan, Italy (literal)
Titolo
  • Spin coupling around a carbon atom vacancy in graphene (literal)
Abstract
  • We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multireference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one ? -like and one ? -like) decoupled from the ? band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ~0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ~0.1 eV high separating them. Accordingly, a bare carbon atom vacancy is predicted to be paramagnetism can be accommodated if binding to foreign species, a spin-1 paramagnetic species, but spin-1/2 ripples, coupling to a substrate, or doping are taken into account. (literal)
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