Abstract
(Chemical Equation Presented) The precise atomic structure of the recently synthesized "magic cluster" Au20(SR)16 is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au8 core and four level-3 extended staple motifs (-RS-Au-RS-Au-RS-Au-RS-). The simulated optical absorption spectra of the lowest-energy structures are in good agreement with the measured spectrum. The Au20(SR)16 cluster, with a low Au/SR ratio of 1.25:1, may represent a structural evolution from core-free homoleptic clusters [Au(SR)]N to core-stacked clusters.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 13619-13621 |
| Number of pages | 3 |
| Journal | Journal of the American Chemical Society |
| Volume | 131 |
| Issue number | 38 |
| DOIs | |
| State | Published - Oct 13 2009 |
ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
- Biochemistry
- Colloid and Surface Chemistry
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Cite this
Pei, Y., Gao, Y., Shao, N., & Xiao, C. Z. (2009). Thiolate-protected Au20(SR)16 cluster: Prolate Au8 core with new [Au3(SR)4] staple motif. Journal of the American Chemical Society, 131(38), 13619-13621. https://doi.org/10.1021/ja905359b