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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/63494

    Título
    Modelización de propiedades estructurales y electrónicas en nanoagregados neutros de oro
    Autor
    Barrios Martínez, Manuel
    Director o Tutor
    Aguado Rodríguez, AndrésAutoridad UVA
    Editor
    Universidad de Valladolid. Facultad de CienciasAutoridad UVA
    Año del Documento
    2023
    Titulación
    Grado en Física
    Abstract
    The main objective of this Final Degree Project is to obtain the minimum energy structures of neutral gold aggregates in the size range between N = 17 and 41 atoms. In addition, the stability of the structures found and certain electronic properties are studied. To this end, a first-principles calculation based on Density Functional Theory (DFT) has been employed and implemented in the SIESTA code. This has allowed an exhaustive sampling of the potential energy surface to find the lowest energy structure for each aggregate size, thus extending and improving the theoretical results published to date. In addition, experimental measurements of mass spectra have been successfully reproduced, providing a basis for the results obtained.
    Palabras Clave
    Oro
    Nano-agregados
    DFT
    SIESTA
    Departamento
    Departamento de Física Teórica, Atómica y Óptica
    Idioma
    spa
    URI
    https://uvadoc.uva.es/handle/10324/63494
    Derechos
    openAccess
    Aparece en las colecciones
    • Trabajos Fin de Grado UVa [30858]
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    Nombre:
    TFG-G6654.pdf
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    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalLa licencia del ítem se describe como Attribution-NonCommercial-NoDerivatives 4.0 Internacional

    Universidad de Valladolid

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