Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2011

Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain.

Zexing Qu
  • Fonction : Auteur
Shushu Zhang
  • Fonction : Auteur
Chungen Liu
  • Fonction : Auteur
Jean-Paul Malrieu
  • Fonction : Auteur
  • PersonId : 831948

Résumé

One-dimensional fused-azulene oligomers (n = 2-6) are studied with the effective valence bond as well as density functional theory methods. A nonferromagnetic (closed-shell singlet) to ferromagnetic (triplet) ground state transformation is witnessed with increasing length of oligomers. The computational results are interpreted in terms of spin coupling between the unpaired electrons of two nonbonding molecular orbitals localized, respectively, on the top and bottom chains of the oligomers. The present study provides a theoretical suggestion for understanding the ferromagnetic spin polarizations that has been observed very recently in graphene nanoribbons.

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Dates et versions

hal-00866257 , version 1 (26-09-2013)

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Zexing Qu, Shushu Zhang, Chungen Liu, Jean-Paul Malrieu. Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain.. Journal of Chemical Physics, 2011, 134 (2), pp.021101/1-021101/4. ⟨10.1063/1.3533363⟩. ⟨hal-00866257⟩
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