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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/29140

    Título
    Adsorption and growth of palladium clusters on graphdiyne
    Autor
    Seif, A.
    López Santodomingo, María JoséAutoridad UVA Orcid
    Granja del Río, AlejandraAutoridad UVA Orcid
    Azizi, K.
    Alonso Martín, Julio AlfonsoAutoridad UVA Orcid
    Año del Documento
    2017
    Editorial
    Royal Society of Chemistry
    Documento Fuente
    Physical Chemistry Chemical Physics 19, 19094 (2017)
    Resumo
    The density functional formalism has been used to investigate the stability and the properties of small palladium clusters supported on graphdiyne layers. The large triangular holes existing on the graphdiyne structure provide efficient sites to hold the clusters at small distances from the plane of the graphdiyne layer. The cluster adsorption energies, between 3 and 4 eV, are large enough to maintain the clusters tightly bound to the triangular holes. The competition between dispersion of Pd atoms on graphdiyne and growth of Pd clusters in the triangular holes of the layer is also discussed. In addition, the triangular holes can be simultaneously decorated with clusters on both sides. This indicates that palladium clusters could be used to build nanostructures formed by stacked graphdiyne layers with tailored interlayer distances controlled by the size of the clusters. The size of the clusters also controls the electronic HOMO–LUMO gap of the material.
    Palabras Clave
    graphdiyne
    palladium doping
    Revisión por pares
    SI
    DOI
    10.1039/C7CP03263C
    Patrocinador
    This work was supported by MINECO of Spain (Grant MAT2014- 54378-R)
    Junta de Castilla y León (Grant VA050U14)
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/29140
    Derechos
    openAccess
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    • DEP33 - Artículos de revista [202]
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