期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 40, 页码 10470-10476出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp406665m
关键词
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资金
- NSF [DMR-1103730, CHE-1059022]
- PREM: NSF PREM [DMR 0934218]
- National Science Foundation [CHE-1126708]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1126708, 1059022] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [934218, 1103730] Funding Source: National Science Foundation
The structure of the recently discovered Au-130-thiolate and -dithiolate clusters is explored in a combined experiment-theory approach. Rapid electron diffraction in scanning/transmission electron microscopy (STEM) enables atomic-resolution imaging of the gold core and the comparison with density functional theory (DFT)-optimized realistic structure models. The results are consistent with a 105-atom truncated-decahedral core protected by 25 short staple motifs, incorporating disulfide bridges linking the dithiolate ligands. The optimized structure also accounts, via time-dependent DFT (TD-DFT) simulation, for the distinctive optical absorption spectrum, and rationalizes the special stability underlying the selective formation of the Au-130 cluster in high yield. The structure is distinct from, yet shares some features with, each of the known Au-102 and Au-144/Au-146 systems.
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