Structure of the Thiolated Au130 Cluster

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• 作者：Alfredo Tlahuice-Flores ; Ulises Santiago ; Daniel Bahena ; Ekaterina Vinogradova ; Cecil V. Conroy ; Tarushee Ahuja ; Stephan B. H. Bach ; Arturo Ponce ; Gangli Wang ; Miguel Jos茅-Yacam谩n ; Robert L. Whetten
• 刊名：Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：October 10, 2013
• 年：2013
• 卷：117
• 期：40
• 页码：10470-10476
• 全文大小：427K
• 年卷期：v.117,no.40(October 10, 2013)
• ISSN：1520-5215

文摘

The structure of the recently discovered Au₁₃₀-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 Au₁₃₀ cluster in high yield. The structure is distinct from, yet shares some features with, each of the known Au₁₀₂ and Au₁₄₄/Au₁₄₆ systems.