Observation of Body-Centered Cubic Gold Nanocluster

Chao Liu; Tao Li; Gao Li; Katsuyuki Nobusada; Chenjie Zeng; Guangsheng Pang; Nathaniel L Rosi; Rongchao Jin

doi:10.1002/anie.201502667

Observation of Body-Centered Cubic Gold Nanocluster

Angew Chem Int Ed Engl. 2015 Aug 17;54(34):9826-9. doi: 10.1002/anie.201502667. Epub 2015 Jul 1.

Authors

Chao Liu^{1

2}, Tao Li³, Gao Li¹, Katsuyuki Nobusada^{4

5}, Chenjie Zeng¹, Guangsheng Pang², Nathaniel L Rosi³, Rongchao Jin⁶

Affiliations

¹ Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (USA).
² State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, 2699 Qianjin Street, Changchun, Jilin 130012 (P. R. China).
³ Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260 (USA).
⁴ Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, 444-8585 (Japan).
⁵ Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan).
⁶ Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213 (USA). rongchao@andrew.cmu.edu.

PMID: 26136241
DOI: 10.1002/anie.201502667

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.

Keywords: body-centered cubic; gold; nanoclusters; structure elucidation.