Alkynyl-protected Au23 nanocluster: a 12-electron system.

Area of Science:

• Inorganic Chemistry
• Nanotechnology
• Materials Science

Background:

• Gold nanoclusters are of significant interest due to their unique catalytic and electronic properties.
• The synthesis and structural characterization of novel gold nanoclusters are crucial for understanding their behavior and applications.
• Alkynyl ligands have shown potential in stabilizing and directing the assembly of metal nanoclusters.

Purpose of the Study:

• To synthesize and characterize a novel gold nanocluster with a specific atom count.
• To elucidate the structural features and electronic properties of the newly synthesized gold nanocluster.
• To explore the role of alkynyl ligands in the formation of complex gold nanoclusters.

Main Methods:

• Synthesis via NaBH4-mediated reduction of gold precursors.
• Structural determination using single-crystal X-ray diffraction.
• Electronic structure analysis employing Density Functional Theory (DFT) calculations.

Main Results:

• A 23-gold-atom nanocluster, [Au23(PhC≡C)9(Ph3P)6](2+), was successfully synthesized.
• The cluster exhibits an unprecedented Au17 kernel, formed by the fusion of two Au10 units and a Au3 triangle.
• DFT calculations indicate that the cluster's stability arises from the splitting of superatomic orbitals under D3h symmetry.

Conclusions:

• The synthesis of the [Au23(PhC≡C)9(Ph3P)6](2+) cluster demonstrates a new structural motif in gold nanoclusters.
• The alkynyl ligand plays a versatile role in the formation of novel and complex gold cluster compounds.
• This work expands the library of known gold nanoclusters and provides insights into their structure-property relationships.