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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/2514

    Título
    Structural and electronic properties of small neutral (MgO)_ n clusters
    Autor
    Puente, Eduardo de la
    Aguado Rodríguez, AndrésAutoridad UVA Orcid
    Ayuela Fernández, Andrés
    López Rodríguez, José ManuelAutoridad UVA Orcid
    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
    Abstract
    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
    restrictedAccess
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    • DEP33 - Artículos de revista [198]
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    Universidad de Valladolid

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