1. [Cu13S2CNnBu26(acetylide)4]+: A Two-Electron Superatom
- Author
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Chakrahari, Kiran, Liao, Jian-Hong, Kahlal, Samia, Liu, Yu-Chiao, Chiang, Ming-Hsi, Saillard, Jean-Yves, Liu, C.W., National Dong Hwa University (NDHU), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Academica Sinica, This work was supported by the Ministry of Science and Technology in Taiwan (MOST 103-2113-M-259-003). The GENCI-CINES and GENCI-IDRISS French national computer centers are acknowledged for computational resources (grant x2016-087367)., Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
centered cuboctahedra ,copper ,nanoclusters ,[CHIM]Chemical Sciences ,superatoms ,X-ray diffraction - Abstract
International audience; The first structurally characterized copper cluster with a Cu centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu (S CN Bu ) (C≡CR) ](PF ) (R=C(O)OMe, C H F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ fashion, and each of the six square faces is bridged by a dithiolate ligand in μ ,μ fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu clusters as two-electron superatoms, that is, a [Cu ] core passivated by ten monoanionic ligands, with an a HOMO containing two 1S jellium electrons.
- Published
- 2016