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Related Experiment Video

Updated: Jul 2, 2025

Synthesis of Near-Infrared Emitting Gold Nanoclusters for Biological Applications

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Published on: March 22, 2020

Proposed Structural Model for Chiral Au₄₀(SC₂H₄Ph)₂₄ Nanoclusters.

Yanshuang Li¹, Chaoqiang Yan¹, Endong Wang^2,3

¹School of Physical Science and Technology, Ningbo University, Ningbo 315211, China.

The Journal of Physical Chemistry Letters

|February 21, 2024

Summary

Researchers designed a novel Au40(SR)24 gold nanocluster structure by fusing smaller gold units. This predicted structure exhibits enhanced stability and spectroscopic properties consistent with experimental findings.

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Published on: March 2, 2016

Area of Science:

Nanomaterials Science
Computational Chemistry
Physical Chemistry

Background:

Thiolate-protected gold nanoclusters' structure-property relationships are crucial for understanding stability and synthesis.
Accurate structural determination of gold nanoclusters remains a significant challenge in the field.

Purpose of the Study:

To predict and validate a stable structural configuration for Au40(SR)24 gold nanoclusters.
To explore an innovative atomic-level design strategy for gold nanocluster cores.
To correlate computational predictions with experimental spectroscopic data.

Main Methods:

Utilized the grand unified model and ring model for structural design.
Employed density functional theory (DFT) calculations for energy and stability analysis.
Calculated UV-Vis absorption and circular dichroism spectra for comparison.

Main Results:

A novel fused-block structure for Au40(SR)24 was designed and predicted.
The predicted structure with simplified methyl ligands showed 0.45 eV greater stability than a known experimental cluster.
Calculated spectra for the predicted Au40(SR)24 matched experimental data for Au40(SC2H4Ph)24.

Conclusions:

The proposed fused-block design strategy is effective for predicting stable gold nanocluster structures.
The predicted Au40(SR)24 structure is a strong candidate for experimentally observed Au40(SC2H4Ph)24.
This work provides insights into gold nanocluster stability and structural elucidation.