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Título: Structural and electronic properties of small neutral (MgO)_ n clusters
Autor: Puente, Eduardo de la
Aguado, Andrés
Ayuela, Andrés
López, José Manuel
Año del Documento: 1997
Editorial: The American Physical Society
Descripción: Producción Científica
Documento Fuente: Physical Review B, v. 56, n. 12, (1997), p. 7607-7614
Resumen: Ab initio perturbed ion calculations are reported for neutral stoichiometric (MgO)_n (n<13) clusters. A great number of isomer structures are identified and studied. For the isomers of (MgO)_n (n<=7) clusters, a full geometrical relaxation is considered. Correlation corrections are included for all cluster sizes using the Coulomb-Hartree-Fock model proposed by Clementi [IBM J. Res. Dev. 9, 2 (1965)]. The results obtained compare favorably with the experimental data and other previous theoretical studies. The inclusion of correlation is crucial in order to achieve a good description of these systems. We find a number of important isomers that allow us to interpret the experimental magic numbers without the assumption of structures based on (MgO)_3 subunits. Finally, as an electronic property, the variations in the cluster ionization potential with the cluster size are studied and related to the structural isomer properties.
Materias (normalizadas): Materiales-Propiedades eléctricas
Revisión por Pares: SI
DOI: 10.1103/PhysRevB.56.7607
Version del Editor: http://link.aps.org/doi/10.1103/PhysRevB.56.7607
Propietario de los Derechos: © Todos los derechos reservados
Idioma: eng
URI: http://uvadoc.uva.es/handle/10324/2514
Derechos: info:eu-repo/semantics/restrictedAccess
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