title: Observation of Body-Centered Cubic Gold Nanocluster.
abstract: The structure of nanoparticles plays a critical role in dictating their material properties. Gold is well known to adopt face-centered cubic (fcc) structure. Herein we report the first observation of a body-centered cubic (bcc) gold nanocluster composed of 38 gold atoms protected by 20 adamantanethiolate ligands and two sulfido atoms ([Au38S2(SR)20], where R=C10H15) as revealed by single-crystal X-ray crystallography. This bcc structure is in striking contrast with the fcc structure of bulk gold and conventional Au nanoparticles, as well as the bi-icosahedral structure of [Au38(SCH2CH2Ph)24]. The bcc nanocluster has a distinct HOMO-LUMO gap of ca. 1.5 eV, much larger than the gap (0.9 eV) of the bi-icosahedral [Au38(SCH2CH2Ph)24]. The unique structure of the bcc gold nanocluster may be promising in catalytic applications.
authors.affiliation: Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (USA).|State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, 2699 Qianjin Street, Changchun, Jilin 130012 (P. R. China).
authors.forename: Chao
authors.initials: C
authors.lastname: Liu
authors.affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260 (USA).
authors.forename: Tao
authors.initials: T
authors.lastname: Li
authors.affiliation: Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (USA).
authors.forename: Gao
authors.initials: G
authors.lastname: Li
authors.affiliation: Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, 444-8585 (Japan).|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan).
authors.forename: Katsuyuki
authors.initials: K
authors.lastname: Nobusada
authors.affiliation: Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (USA).
authors.forename: Chenjie
authors.initials: C
authors.lastname: Zeng
authors.affiliation: State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, 2699 Qianjin Street, Changchun, Jilin 130012 (P. R. China).
authors.forename: Guangsheng
authors.initials: G
authors.lastname: Pang
authors.affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260 (USA).
authors.forename: Nathaniel L
authors.initials: NL
authors.lastname: Rosi
authors.affiliation: Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (USA). rongchao@andrew.cmu.edu.
authors.forename: Rongchao
authors.initials: R
authors.lastname: Jin
keywords: body-centered cubic; gold; nanoclusters; structure elucidation