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    Electronic and magnetic properties of Fe clusters inside finite zigzag single-wall carbon nanotubes

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    Identificadores
    URI: http://hdl.handle.net/10902/1641
    DOI: 10.1103/PhysRevB.87.085402
    ISSN: 1098-0121
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    Author
    Horga Sánchez, Felix Ignacio; Mañanes Pérez, ÁngelAutoridad Unican; López, María José; Alonso, Julio Alfonso
    Date
    2013
    Derechos
    © The American Physical Society
    Publicado en
    Physical Review. B, Condensed Matter and Materials Physics, vol.87, article number 085402, 2013
    Publisher
    American Physical Society
    Enlace a la publicación
    http://dx.doi.org/10.1103/PhysRevB.87.085402
    Abstract:
    Density functional calculations of the electronic structure of the Fe12 cluster encapsulated inside finite singlewall zigzag carbon nanotubes of indices (11,0) and (10,0) have been performed. Several Fe12 isomers have been considered, including elongated shape isomers aimed to fit well inside the nanotubes, and the icosahedral minimum energy structure. We analyze the structural and magnetic properties of the combined systems, and how those properties change compared to the isolated systems. A strong ferromagnetic coupling between the Fe atoms occurs both for the free and the encapsulated Fe12 clusters, but there is a small reduction (3–7.4μB) of the spin magnetic moment of the encapsulated clusters with respect to that of the free ones (μ = 38μB). The reduction of the magnetic moment is mostly due to the internal redistribution of the spin charges in the iron cluster. In contrast, the spin magnetic moment of the carbon nanotubes, which is zero for the empty tubes, becomes nonzero (1–3μB) because of the interaction with the encapsulated cluster. We have also studied the encapsulation of atomic Fe and the growth of small Fen clusters (n = 2, 4, 8) encapsulated in a short (10,0) tube. The results suggest that the growth of nanowires formed by distorted tetrahedral Fe4 units will be favorable in (10,0) nanotubes and nanotubes of similar diameter.
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    UNIVERSIDAD DE CANTABRIA

    Repositorio realizado por la Biblioteca Universitaria utilizando DSpace software
    Contact Us | Send Feedback
    Metadatos sujetos a:licencia de Creative Commons Reconocimiento 3.0 España