Structure of Au8: planar or nonplanar?

Area of Science:

• Computational Chemistry
• Materials Science
• Quantum Chemistry

Background:

• Understanding the properties of small metal clusters is crucial for catalysis and nanomaterials.
• Gold clusters, in particular, exhibit unique electronic and structural characteristics.
• Previous studies have explored various gold cluster sizes using different theoretical approaches.

Purpose of the Study:

• To investigate the structural and stability properties of gold 6 (Au6) and gold 8 (Au8) clusters.
• To compare the results obtained from density-functional theory (DFT) and ab initio correlated methods.
• To determine the most stable isomeric structure for Au8.

Main Methods:

• Density-functional theory (DFT) calculations were employed.
• Ab initio correlated levels of theory were utilized for higher accuracy.
• Computational modeling was performed to analyze cluster geometries and energies.

Main Results:

• The study determined the lowest energy structures for Au6 and Au8 clusters.
• For Au8, ab initio calculations predict a planar lowest-energy isomer.
• DFT calculations also indicated a planar structure for the most stable Au8 isomer, showing agreement between methods.

Conclusions:

• Both DFT and ab initio methods provide valuable insights into gold cluster properties.
• The planar structure is predicted to be the most stable for the Au8 cluster.
• This work contributes to the fundamental understanding of gold cluster behavior.