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Theoretical Analysis of the Mackay Icosahedral Cluster Pd55 (PiPr3 )123 -CO)20 : An Open-Shell 20-Electron Superatom.
Wei, Jianyu; Marchal, Rémi; Astruc, Didier; Saillard, Jean-Yves; Halet, Jean-François; Kahlal, Samia.
Afiliação
  • Wei J; CNRS, Institut des Sciences Chimiques de Rennes (ISCR)-UMR 6226, Univ Rennes, 35000, Rennes, France.
  • Marchal R; CNRS, Institut des Sciences Chimiques de Rennes (ISCR)-UMR 6226, Univ Rennes, 35000, Rennes, France.
  • Astruc D; ISM, UMR CNRS 5255, University of Bordeaux, 351 Cours de la Libération, 33405, Talence Cedex, France.
  • Saillard JY; CNRS, Institut des Sciences Chimiques de Rennes (ISCR)-UMR 6226, Univ Rennes, 35000, Rennes, France.
  • Halet JF; CNRS, Institut des Sciences Chimiques de Rennes (ISCR)-UMR 6226, Univ Rennes, 35000, Rennes, France.
  • Kahlal S; CNRS, Institut des Sciences Chimiques de Rennes (ISCR)-UMR 6226, Univ Rennes, 35000, Rennes, France.
Chemistry ; 2020 Feb 11.
Artigo em Inglês | MEDLINE | ID: mdl-32045497
ABSTRACT
The electronic structure of the spherical Mackay icosahedral nanosized cluster Pd55 (PiPr3 )12 (µ3 -CO)20 is analyzed by using DFT calculations. Results reveal that it can be considered as a regular superatom with a "magic" electron count of 20, characterized by a 1S2 1P6 1D10 2S2 jellium configuration. Its open shell nature is associated with partial occupation of non-jellium, 4d-type, levels located on the interior of the Pd55 kernel. This shows that the superatom model can be used to rationalize the bonding and stability of spherical ligated group 10 clusters, despite their apparent 0-electron count.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Assunto da revista: Química Ano de publicação: 2020 Tipo de documento: Artigo País de afiliação: França