Structure of the thiolated Au130 cluster

Area of Science:

• Nanomaterials Science
• Computational Chemistry
• Physical Chemistry

Background:

• Gold nanoclusters exhibit unique properties dependent on their size and structure.
• Understanding the precise atomic arrangement is crucial for predicting and controlling their behavior.

Purpose of the Study:

• To determine the atomic structure of the Au130-thiolate and -dithiolate clusters.
• To correlate the structure with the observed optical properties and stability.

Main Methods:

• Combined experimental and theoretical approach.
• Scanning/transmission electron microscopy (STEM) with rapid electron diffraction for atomic-resolution imaging.
• Density functional theory (DFT) for structure optimization and time-dependent DFT (TD-DFT) for optical spectrum simulation.

Main Results:

• The Au130 cluster features a 105-atom truncated-decahedral gold core.
• The core is stabilized by 25 short staple motifs, including disulfide bridges.
• The determined structure accurately predicts the experimental optical absorption spectrum.

Conclusions:

• The study elucidates the specific atomic structure of the Au130 cluster.
• The findings rationalize the cluster's exceptional stability and selective formation.
• The Au130 structure presents unique features compared to other known gold nanoclusters like Au102 and Au144/Au146.