• 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.

    Ricerca

    Tutto UVaDOCArchiviData di pubblicazioneAutoriSoggettiTitoli

    My Account

    Login

    Estadísticas

    Ver Estadísticas de uso

    Compartir

    Mostra Item 
    •   UVaDOC Home
    • PRODUZIONE SCIENTIFICA
    • Departamentos
    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
    • Mostra Item
    •   UVaDOC Home
    • PRODUZIONE SCIENTIFICA
    • Departamentos
    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
    • Mostra 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/10324/2447

    Título
    Small sodium clusters that melt gradually: Melting mechanisms in Na30
    Autor
    Aguado Rodríguez, AndrésAutoridad UVA Orcid
    López Rodríguez, José ManuelAutoridad UVA Orcid
    Año del Documento
    2006
    Editorial
    The American Physical Society
    Descripción
    Producción Científica
    Documento Fuente
    Physical Review B, v. 74, n 11 (2006), p.1-11
    Abstract
    The meltinglike transition of Na30 is studied by orbital-free density-functional molecular dynamics simulations. The potential energy surface of Na30 is sampled by simulated annealing and regular quenchings performed along the dynamical trajectories. Both the ground-state structure and low-energy structural excitations are found to exhibit substantial polyicosahedral ordering. The most relevant feature of the potential energy landscape for the melting problem is the existence of many different structural isomers within an energy range of 1 meV/atom, resembling that of a glassy system (yet the structures have a high symmetry). The liquid phase is accessed gradually, with some isomerizations observed at a temperature as low as 30 K, while melting can be considered complete above approximately 200 K. The different dynamical mechanisms that allow the smooth opening of phase space available to the system as a function of temperature are identified and discussed. They can be classified in two different categories: (a) those that allow the exploration of isomers similar to the ground state, involving mainly surface isomerizations and surface melting, and leaving the structure of the cluster core unchanged; and (b) those associated with a more substantial structural change, more similar to the usual solid-solid phase transition in bulk phases; the structure of the cluster core changes only in this second type of transition. Mechanism (a) results in surface melting of the corresponding isomer upon heating; at that stage, mechanism (b) acts to transfer some excess energy from the surface to the core region, so that the surface melting is transiently avoided. Even in the fully developed liquid state, there are important differences from the bulk liquid due to the presence of the surface.
    Materias (normalizadas)
    Disolución
    Revisión por pares
    SI
    DOI
    10.1103/PhysRevB.74.115403
    Version del Editor
    http://link.aps.org/doi/10.1103/PhysRevB.74.115403
    Propietario de los Derechos
    © Todos los derechos reservados
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/2447
    Derechos
    restrictedAccess
    Aparece en las colecciones
    • DEP33 - Artículos de revista [198]
    Mostra tutti i dati dell'item
    Files in questo item
    Nombre:
    PhysRevB.74.115403.pdf
    Tamaño:
    9.086Mb
    Formato:
    Adobe PDF
    Thumbnail
    Mostra/Apri

    Universidad de Valladolid

    Powered by MIT's. DSpace software, Version 5.10