title: [Cu13{S2CNnBu2}6(acetylide)4]+: A Two-Electron Superatom.
abstract: The first structurally characterized copper cluster with a Cu13centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu13(S2CNnBu2)6(C≡CR)4](PF6) (R=C(O)OMe, C6H4F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ3fashion, and each of the six square faces is bridged by a dithiolate ligand in μ2,μ2fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu13clusters as two-electron superatoms, that is, a [Cu13]11+core passivated by ten monoanionic ligands, with an a1HOMO containing two 1S jellium electrons.
authors: Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien, 97401, Taiwan R.O.C.
authors: Kiran Kumarvarma
authors: KK
authors: Chakrahari
authors: Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien, 97401, Taiwan R.O.C.
authors: Jian-Hong
authors: JH
authors: Liao
authors: UMR-CNRS, 6226 "Institut des Sciences Chimiques de Rennes", University de Rennes 1, 35042, Rennes Cedex, France.
authors: Samia
authors: S
authors: Kahlal
authors: Institute of Chemistry, Academica Sinica, Taipei, 115, Taiwan R.O.C.
authors: Yu-Chiao
authors: YC
authors: Liu
authors: Institute of Chemistry, Academica Sinica, Taipei, 115, Taiwan R.O.C.
authors: Ming-Hsi
authors: MH
authors: Chiang
authors: UMR-CNRS, 6226 "Institut des Sciences Chimiques de Rennes", University de Rennes 1, 35042, Rennes Cedex, France.
authors: Jean-Yves
authors: JY
authors: Saillard
authors: Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien, 97401, Taiwan R.O.C.
authors: C W
authors: 0000-0003-0801-6499
authors: CW
authors: Liu
keywords: X-ray diffraction; centered cuboctahedra; copper; nanoclusters; superatoms