Articles producció científica> Química Física i Inorgànica

Dimerization of Endohedral Fullerene in a Superatomic Crystal

  • Identification data

    Identifier: PC:3145
    Authors:
    Rodríguez, A.Voevodin, A.Abella, LCastro, EPaley, D.WCampos, L.MPoblet, J. M.Echegoyen, LRoy, X.
    Abstract:
    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.
  • Others:

    Author, as appears in the article.: Rodríguez, A. ; Voevodin, A. ; Abella, L; Castro, E; Paley, D.W; Campos, L.M; Poblet, J. M.; Echegoyen, L; Roy, X.
    Department: Química Física i Inorgànica
    URV's Author/s: RODRÍGUEZ FORTEA, ANTONIO; Voevodin, A. ; Abella, L; Castro, E; Paley, D.W; Campos, L.M; POBLET RIUS, JOSEP MARIA; Echegoyen, L; Roy, X.
    Keywords: cluster compounds crystal engineering; dimerization fullerenes
    Abstract: 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.
    Research group: Química Quàntica
    Thematic Areas: Química Química Chemistry
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0947-6539
    Author identifier: 0000-0001-5884-5629; ; ; ; ; ; 0000-0002-4533-0623; ;
    Record's date: 2018-03-05
    Last page: 13308
    Journal volume: 23
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: http://onlinelibrary.wiley.com/doi/10.1002/chem.201703203/abstract
    Funding program: 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
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1002/chem.201703203
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2017
    First page: 13305
    Publication Type: Article Artículo Article
  • Keywords:

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