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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/36078

    Título
    Hydrogen quenches the size effects in carbon clusters
    Autor
    Martínez, Jose Luís
    Alonso Martín, Julio AlfonsoAutoridad UVA Orcid
    Año del Documento
    2019
    Editorial
    Royal Society of Chemistry
    Descripción
    Producción Científica
    Documento Fuente
    Physical Chemistry Chemical Physics, 2019, vol. 20. p. 1-9
    Abstract
    A characteristic fingerprint of atomic clusters is that their properties can vary in a non-smooth way with the cluster size N. This is illustrated herein by studying the cluster size dependence of several properties of neutral CN and cationic C+N carbon clusters: C–C bond lengths, cluster structure, intrinsic cluster stability, ionization energy, and spatial distribution of the reactivity index for charge exchange with electrophiles. Nonetheless, clusters can lose the size dependence of their properties by interaction with other chemical species, which is rationalized in this study by analyzing carbon clusters fully saturated with hydrogen to form linear alkanes, CNH2N+2. In all cases, the lowest energy structures are zigzagging linear chains, the variations of C–C bond lengths and Image ID:c9cp01114e-t1.gif angles with alkane size are very minor and smooth, the stability function shows practically no structure as a function of the alkane size, the ionization energies just decrease smoothly with alkane size, and the spatial distribution of the reactivity index is analogous and highly delocalized in all the alkanes. In summary, the interaction of carbon clusters with hydrogen to form alkanes quenches all the size-dependent features that the carbon clusters originally owned. The arrival at the quenching of the size effects follows an involved path. In each CNHn family with fixed N, the values of the properties of the molecules like the ionization potential, the electron affinity, and others show sizable oscillations as the number of hydrogen atoms grows from the pure carbon cluster to the alkane.
    Palabras Clave
    Carbon clusters
    Grupos de Carbono
    Hydrogen
    Hidrógeno
    Chemical interactions
    Interacciones químicas
    ISSN
    1463-9084
    Revisión por pares
    SI
    DOI
    10.1039/C9CP01114E
    Patrocinador
    Ministerio de Economía, Industria y Competitividad ( grants MAT2017-85089-C2-1-R / RYC-2015-17730)
    Comunidad de Madrid (FotoArt-CM Project P2018/NMT-4367)
    Junta de Castilla y León (Grant VA021G18)
    Universidad de Valladolid (GIR Grupo de Física de Nanoestructuras),y Unión Europea mediante el programa ERC-Synergy (Grant ERC-2013-SYG-610256 Nanocosmos)
    Version del Editor
    https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01114e#!divAbstract
    Propietario de los Derechos
    © 2019 Royal Society of Chemistry
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/36078
    Derechos
    openAccess
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    • DEP33 - Artículos de revista [203]
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    Attribution-NonCommercial-NoDerivatives 4.0 InternationalLa licencia del ítem se describe como Attribution-NonCommercial-NoDerivatives 4.0 International

    Universidad de Valladolid

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