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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/2522

    Título
    Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
    Autor
    Calderín, Lázaro
    González Fernández, David JoséAutoridad UVA
    González Tesedo, Luis EnriqueAutoridad UVA
    López Rodríguez, José ManuelAutoridad UVA Orcid
    Año del Documento
    2008
    Editorial
    American Institute of Physics
    Descripción
    Producción Científica
    Documento Fuente
    Journal of Chemical Physics, v. 129, n. 19, (2008), p. 1-12
    Résumé
    We report on a study of several structural, dynamic, and electronic properties of liquid Sn at a thermodynamic state close to the triple point (573 K) and another one at a higher temperature (1273 K). This study has been performed by ab initio molecular dynamics simulations using 205 atoms and around 20 ps of simulation time. The calculated static structures show a good agreement with the available experimental data. The dynamic structure factors fairly agree with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The calculated dispersion relations exhibit a positive dispersion, although not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit compares favorably with the experimental sound velocity. Electron densities near selected triplets of atoms are similar to those appearing in the solid phases, but these features have an extremely short lifetime, so they should not be considered as solid remnants in the melt.
    Materias (normalizadas)
    Dinámica molecular
    Revisión por pares
    SI
    DOI
    10.1063/1.3020304
    Version del Editor
    http://dx.doi.org/10.1063/1.3020304
    Propietario de los Derechos
    © Todos los derechos reservados
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/2522
    Derechos
    restrictedAccess
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    • DEP33 - Artículos de revista [198]
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    JChemPhys_129_194506.pdf
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