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.
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Liu et al. (2015) studied this question.
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