Related Experiment Video
Updated: Jun 9, 2026
08:21
A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions
Published on: February 5, 2016
Validation of density functional methods for the calculation of small gold clusters
Yuan-Kun Shi1, Zhen Hua Li, Kang-Nian Fan
1Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, People's Republic of China.
The Journal of Physical Chemistry. A
|September 3, 2010
Summary
Spin-orbit coupling significantly impacts gold cluster calculations, affecting atomization energies and isomer stability. Including this effect favors isomers with more bonds, with SO TPSSh showing the best performance.
Area of Science:
- Computational chemistry
- Materials science
- Quantum mechanics
Background:
- Density functional theory (DFT) is widely used for electronic structure calculations.
- Accurate modeling of gold clusters is crucial for understanding their unique properties.
Purpose of the Study:
- To evaluate DFT methods for gold clusters (Au2-Au5).
- To assess the impact of spin-orbit (SO) coupling on cluster energetics.
- To compare DFT results with experimental and high-level theoretical data.
Main Methods:
- Systematic evaluation of various DFT functionals.
- Inclusion of spin-orbit (SO) coupling and scalar relativistic (SC) effects.
- Comparison with experimental data and wave function theory methods.
Main Results:
- SO coupling significantly influences atomization energies and isomer stability of gold clusters.
- Functionals with SO coupling overestimate atomization energies compared to SC-only methods.
- Hybrid functionals tend to underestimate atomization energies.
- SO coupling favors isomers with more Au-Au bonds, showing a linear relationship with ΔE(SO).
Conclusions:
- SO coupling is essential for accurate gold cluster calculations.
- SO TPSSh demonstrated the best performance among evaluated functionals.
- SC M06-L also performed well, despite predicting near-degeneracy for Au3 isomers.
