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

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Title: Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure
Authors: Vergés Brotons, José Antonio | Andres, Pedro L. de | San-Fabián, Emilio | Chiappe, Guillermo | Louis, Enrique | Guijarro, Albert
Research Group/s: Nuevos Materiales y Catalizadores (MATCAT) | Química Cuántica | Física de la Materia Condensada | Materiales Avanzados
Center, Department or Service: Universidad de Alicante. Departamento de Química Orgánica | Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Departamento de Física Aplicada
Keywords: Spin alignment | Extra electrons | K-phenanthrene clusters | Phenanthrene structure
Knowledge Area: Química Orgánica | Química Física | Física Aplicada | Física de la Materia Condensada
Issue Date: 2-Apr-2012
Publisher: American Physical Society
Citation: VERGÉS, J.A., et al. “Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure”. Physical Review B. Vol. 85, No. 16 (2012). ISSN 1098-0121, pp. 165102-1/8
Abstract: The appearance of ferromagnetic correlations among π electrons of phenanthrene (C14H10) 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.
Sponsor: Financial support by the Spanish MICINN (MAT2011-26534, CTQ2007-65218, CSD2007-6, FIS2009-08744, and CTQ2011-24165) and the Universidad de Alicante is gratefully acknowledged. We also acknowledge support from the DGUI of the Comunidad de Madrid under the R&D Program of activities MODELICO-CM/S2009ESP-1691.
URI: http://hdl.handle.net/10045/33507
ISSN: 1098-0121 (Print) | 1550-235X (Online)
DOI: 10.1103/PhysRevB.85.165102
Language: eng
Type: info:eu-repo/semantics/article
Rights: ©2012 American Physical Society
Peer Review: si
Publisher version: http://dx.doi.org/10.1103/PhysRevB.85.165102
Appears in Collections:INV - MATCAT - Artículos de Revistas
INV - LMA - Artículos de Revistas
INV - Física de la Materia Condensada - Artículos de Revistas
INV - QC - Artículos de Revistas

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