Articles producció científica> Química Física i Inorgànica

Dimerization of Endohedral Fullerene in a Superatomic Crystal

  • Datos identificativos

    Identificador: PC:3145
    Autores:
    Rodríguez, A.Voevodin, A.Abella, LCastro, EPaley, D.WCampos, L.MPoblet, J. M.Echegoyen, LRoy, X.
    Resumen:
    We describe a solid state material created from the reaction of Ni9Te6(PEt3)8 and Lu3N@C80. The resulting superatomic crystal, [Ni12Te12(PEt3)8]2[(Lu3N@C80)2], contains dimers of Lu3N@C80 that form upon reduction of the fullerene through a single C¿C bond at the triple hexagon junctions. The encapsulated Lu3N cluster displays an unprecedented orientation that is collinear and coplanar with the intercage carbon bond. Density functional theory calculations rationalize this unique bonding and relative orientation of the Lu3N clusters. Our structural and theoretical results provide new insights into the effect that the M3N cluster species has on the dimerization process of endohedral fullerenes.
  • Otros:

    Autor según el artículo: Rodríguez, A. ; Voevodin, A. ; Abella, L; Castro, E; Paley, D.W; Campos, L.M; Poblet, J. M.; Echegoyen, L; Roy, X.
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: RODRÍGUEZ FORTEA, ANTONIO; Voevodin, A. ; Abella, L; Castro, E; Paley, D.W; Campos, L.M; POBLET RIUS, JOSEP MARIA; Echegoyen, L; Roy, X.
    Palabras clave: cluster compounds crystal engineering; dimerization fullerenes
    Resumen: We describe a solid state material created from the reaction of Ni9Te6(PEt3)8 and Lu3N@C80. The resulting superatomic crystal, [Ni12Te12(PEt3)8]2[(Lu3N@C80)2], contains dimers of Lu3N@C80 that form upon reduction of the fullerene through a single C¿C bond at the triple hexagon junctions. The encapsulated Lu3N cluster displays an unprecedented orientation that is collinear and coplanar with the intercage carbon bond. Density functional theory calculations rationalize this unique bonding and relative orientation of the Lu3N clusters. Our structural and theoretical results provide new insights into the effect that the M3N cluster species has on the dimerization process of endohedral fullerenes.
    Grupo de investigación: Química Quàntica
    Áreas temáticas: Química Química Chemistry
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0947-6539
    Identificador del autor: 0000-0001-5884-5629; ; ; ; ; ; 0000-0002-4533-0623; ;
    Fecha de alta del registro: 2018-03-05
    Página final: 13308
    Volumen de revista: 23
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: http://onlinelibrary.wiley.com/doi/10.1002/chem.201703203/abstract
    Programa de financiación: altres; NSF MRSEC; DMR-1420634 altres; NSF ; DGE-16-44869 altres; NSF-PREM; DMR01205302 altres; NSF-PREM; CHE-1408865. plan; Excelencia; CTQ2014-52774-P altres; Grupos consolidados; 2014SGR199 altres; ICREA ACADEMIA altres; Air Force Office of Scientific Research under AFOSR; FA9550-14-1-0381
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1002/chem.201703203
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2017
    Página inicial: 13305
    Tipo de publicación: Article Artículo Article
  • Palabras clave:

    Ful·lerens
    cluster compounds
    crystal engineering; dimerization
    fullerenes
    Química
    Química
    Chemistry
    0947-6539
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