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Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain
17. C. O. Girit, J. C. Meyer, R. Erni, M. D. Rossell, C. Kisielowski, L. Yang, C. H. Park, M. F. Crommie, M. L. Cohen, S. G. Louie, and A. Zettl, Science 323, 1705 (2009).
34.The EVB evolution of the vertical excitations for ground state equilibrium geometries is smooth as well as density functional theory, which is shown in supplementary material.
47.Valence bond model computations prove that when the azulene-edged graphene contains more than two azulene units, the ground state will be a triplet.
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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 graphenenanoribbons.
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