Abstract
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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 7830-7832 |
| Number of pages | 3 |
| Journal | Journal of the American Chemical Society |
| Volume | 130 |
| Issue number | 25 |
| DOIs | |
| State | Published - Jun 25 2008 |
ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
- Biochemistry
- Colloid and Surface Chemistry
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Cite this
Pei, Y., Gao, Y., & Xiao, C. Z. (2008). Structural prediction of thiolate-protected Au38: A face-fused bi-icosahedral Au core. Journal of the American Chemical Society, 130(25), 7830-7832. https://doi.org/10.1021/ja802975b