Structure of the thiolated Au130 cluster

Alfredo Tlahuice-Flores, Ulises Santiago, Daniel Bahena, Ekaterina Vinogradova, Cecil V. Conroy, Tarushee Ahuja, Stephan B.H. Bach, Arturo Ponce, Gangli Wang, Miguel José-Yacamán, Robert L. Whetten

Research output: Contribution to journalArticlepeer-review

52 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)10470-10476
Number of pages7
JournalJournal of Physical Chemistry A
Volume117
Issue number40
DOIs
StatePublished - Oct 10 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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