Observation of Body‐Centered Cubic Gold Nanocluster

Abstract

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 ([Au 38 S 2 (SR) 20 ], where R=C 10 H 15 ) 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 [Au 38 (SCH 2 CH 2 Ph) 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 [Au 38 (SCH 2 CH 2 Ph) 24 ]. The unique structure of the bcc gold nanocluster may be promising in catalytic applications.