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E. San-Fabiín and F. Moscardó Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbons International Journal of Quantum Chemistry 113

Article first published online: 4 APR 2012 | DOI: 10.1002/qua.24090

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The question of whether graphene nanoribbons and related structures show a spin polarized ground state is still open. Hartree-Fock and density functional theory calculations suggest that a nonpolarized (antiferromagnetic) ground state should be found in these systems. However, antiferromagnetism is no longer observed when multideterminantal calculations, based on both perturbative and variational wavefunctions, are performed instead.

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