Structural Prediction of Thiolate-Protected Au38: A Face-Fused Bi-icosahedral Au Core

The lowest-energy structure of thiolate-group-protected Au38(SR)24 is with ab initio computations. A unique bi-isocahedral Au23 core is predicted for the Au38(SR)24 cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au13 core for the [Au25(SR)18]− cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the “magic-number” cluster [Au25(SR)18]−, the high stability and selectivity of the magic-number Au38(SR)24 cluster is attributed to high structural compatibility between the bi-isocahedral Au23 core and the 18 exterior staple motifs.