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Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

AuthorsVergés, José A. ; Andrés, Pedro L. de ; San-Fabián, Emilio; Chiappe, Guillermo; Louis, Enrique; Guijarro, Albert
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical Review B - Condensed Matter and Materials Physics 85 (2012)
AbstractThe appearance of ferromagnetic correlations among π electrons of phenanthrene (C 14H 10) molecules in the herringbone structure is proven for K doped clusters both by ab initio quantum-chemistry calculations and by the direct solution of the many-body Pariser-Parr-Pople Hamiltonian. Magnetic ground states are predicted for one or three additional electrons per phenanthrene molecule. These results are a consequence of the small overlap between the lowest unoccupied molecular orbitals (and lowest unoccupied molecular orbitals + 1) of neutral neighboring phenanthrene molecules, which makes the gain in energy by delocalization similar to the corresponding increase due to the Coulomb interaction. © 2012 American Physical Society.
Identifiersdoi: 10.1103/PhysRevB.85.165102
issn: 1098-0121
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