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Structural study of gold clusters.

Li Xiao¹, Bethany Tollberg, Xiankui Hu

¹Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901, USA. lixiao@siu.edu

The Journal of Chemical Physics

|March 25, 2006

Summary

Zigzag gold nanowires are more stable than linear ones. Planar gold clusters are favored up to 13 atoms, indicating a need to refine potentials for studying larger gold nanostructures.

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Area of Science:

Computational materials science
Solid-state physics
Nanotechnology

Background:

Understanding the structural and electronic properties of gold nanoclusters is crucial for their application in catalysis and electronics.
Previous studies have explored various gold structures, but a comprehensive understanding of stability across different sizes and geometries remains an active research area.

Purpose of the Study:

To investigate the stability and structural properties of gold clusters and nanowires using computational methods.
To establish correlations between cluster properties, size, and structure.
To evaluate the suitability of the Sutton-Chen potential for predicting global minima in gold clusters.

Main Methods:

Density Functional Theory (DFT) calculations were employed to study gold clusters up to 55 atoms.
Structural optimizations and energy calculations were performed to determine the most stable configurations.
The Sutton-Chen potential was used for comparative stability analysis of selected clusters.

Main Results:

Zigzag monoatomic gold nanowires were found to be more stable than linear ones.
Linear gold nanowires up to 2 nm exhibit Peierls distortion, formed by stretched gold dimers.
Planar geometries represent global minima for gold clusters up to 13 atoms.
A quantitative correlation between gold cluster properties, structure, and size was established.

Conclusions:

The study highlights the importance of geometric structure in determining the stability of gold nanostructures.
DFT calculations reveal significant Peierls distortion in linear gold nanowires.
The findings suggest that the Sutton-Chen potential requires parameter modification for accurate global minima searches in larger gold clusters.

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