Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure
Por favor, use este identificador para citar o enlazar este ítem:
http://hdl.handle.net/10045/33507
Registro completo de metadatos
Campo DC | Valor | Idioma |
---|---|---|
dc.contributor | Nuevos Materiales y Catalizadores (MATCAT) | es |
dc.contributor | Química Cuántica | es |
dc.contributor | Física de la Materia Condensada | es |
dc.contributor | Materiales Avanzados | es |
dc.contributor.author | Vergés Brotons, José Antonio | - |
dc.contributor.author | Andres, Pedro L. de | - |
dc.contributor.author | San-Fabián, Emilio | - |
dc.contributor.author | Chiappe, Guillermo | - |
dc.contributor.author | Louis, Enrique | - |
dc.contributor.author | Guijarro, Albert | - |
dc.contributor.other | Universidad de Alicante. Departamento de Química Orgánica | es |
dc.contributor.other | Universidad de Alicante. Departamento de Química Física | es |
dc.contributor.other | Universidad de Alicante. Departamento de Física Aplicada | es |
dc.date.accessioned | 2013-10-28T11:23:21Z | - |
dc.date.available | 2013-10-28T11:23:21Z | - |
dc.date.issued | 2012-04-02 | - |
dc.identifier.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 | es |
dc.identifier.issn | 1098-0121 (Print) | - |
dc.identifier.issn | 1550-235X (Online) | - |
dc.identifier.uri | http://hdl.handle.net/10045/33507 | - |
dc.description.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. | es |
dc.description.sponsorship | 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. | es |
dc.language | eng | es |
dc.publisher | American Physical Society | es |
dc.rights | ©2012 American Physical Society | es |
dc.subject | Spin alignment | es |
dc.subject | Extra electrons | es |
dc.subject | K-phenanthrene clusters | es |
dc.subject | Phenanthrene structure | es |
dc.subject.other | Química Orgánica | es |
dc.subject.other | Química Física | es |
dc.subject.other | Física Aplicada | es |
dc.subject.other | Física de la Materia Condensada | es |
dc.title | Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure | es |
dc.type | info:eu-repo/semantics/article | es |
dc.peerreviewed | si | es |
dc.identifier.doi | 10.1103/PhysRevB.85.165102 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1103/PhysRevB.85.165102 | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
Aparece en las colecciones: | INV - MATCAT - Artículos de Revistas INV - LMA - Artículos de Revistas INV - Física de la Materia Condensada - Artículos de Revistas INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
---|---|---|---|---|
2012_PhysRevB.85.165102.pdf | 486,87 kB | Adobe PDF | Abrir Vista previa | |
Todos los documentos en RUA están protegidos por derechos de autor. Algunos derechos reservados.