• español
  • English
  • français
  • Deutsch
  • português (Brasil)
  • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Navegar

    Todo o repositórioComunidadesPor data do documentoAutoresAssuntosTítulos

    Minha conta

    Entrar

    Estatística

    Ver as estatísticas de uso

    Compartir

    Ver item 
    •   Página inicial
    • PRODUÇÃO CIENTÍFICA
    • Departamentos
    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
    • Ver item
    •   Página inicial
    • PRODUÇÃO CIENTÍFICA
    • Departamentos
    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
    • Ver item
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano

    Exportar

    RISMendeleyRefworksZotero
    • edm
    • marc
    • xoai
    • qdc
    • ore
    • ese
    • dim
    • uketd_dc
    • oai_dc
    • etdms
    • rdf
    • mods
    • mets
    • didl
    • premis

    Citas

    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/2513

    Título
    Structure and bonding in small neutral alkali halide clusters
    Autor
    Aguado Rodríguez, AndrésAutoridad UVA Orcid
    Ayuela Fernández, Andrés
    López Rodríguez, José ManuelAutoridad UVA Orcid
    Alonso Martín, Julio AlfonsoAutoridad UVA Orcid
    Año del Documento
    1997
    Editorial
    The American Physical Society
    Descripción
    Producción Científica
    Documento Fuente
    Physical Review B, v. 56, n. 23, (1997) p. 15353-15360
    Resumo
    The structural and bonding properties of small neutral alkali halide clusters, (AX)_n with n<10, A=Li^+,Na^+,K^+,Rb^+, and X=F^-,Cl^-,Br^-,I^-, are studied using the ab initio perturbed ion (PI) model and a restricted structural relaxation criterion. A trend of competition between rocksalt and hexagonal ringlike isomers is found and discussed in terms of the relative ionic sizes. The main conclusion is that an approximate value of r_C /r_A=0.5 (where r_C and r_A are the cationic and anionic radii) separates the hexagonal from the rocksalt structures. The classical electrostatic part of the total energy at the equilibrium geometry is enough to explain these trends. The magic numbers in the size range studied are n=4, 6, and 9, and these are universal since they occur for all alkali halides and do not depend on the specific ground-state geometry. Instead those numbers allow for the formation of compact clusters. Full geometrical relaxations are considered for (LiF)_n (n=3 – 7) and (AX)_3 clusters, and the effect of Coulomb correlation is studied in a few selected cases. These two effects preserve the general conclusions achieved thus far.
    Materias (normalizadas)
    Física
    Revisión por pares
    SI
    DOI
    10.1103/PhysRevB.56.15353
    Version del Editor
    http://link.aps.org/doi/10.1103/PhysRevB.56.15353
    Propietario de los Derechos
    © Todos los derechos reservados
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/2513
    Derechos
    restrictedAccess
    Aparece en las colecciones
    • DEP33 - Artículos de revista [198]
    Mostrar registro completo
    Arquivos deste item
    Nombre:
    PhysRevB.56.15353.pdf
    Tamaño:
    125.8Kb
    Formato:
    Adobe PDF
    Thumbnail
    Visualizar/Abrir

    Universidad de Valladolid

    Powered by MIT's. DSpace software, Version 5.10