Bonding Interaction Within Concentric Structural Layers in Gold Superatoms. The Concentric Bond

Area of Science:

• Nanomaterials Chemistry
• Computational Chemistry
• Solid-State Chemistry

Background:

• Ligand-protected gold clusters exhibit diverse structures, including multi-layered cores like Au@Au12, Au@Au12@Au42, and Cu@Au12@Au42@Au60.
• These layered cores possess electronic shells with variable bonding/antibonding characteristics.

Purpose of the Study:

• To rationalize the bonding within concentric structural layers of gold clusters.
• To develop a deeper understanding of bonding patterns in these complex nanostructures.
• To introduce and define a novel bonding concept for multi-layered metallic systems.

Main Methods:

• Theoretical analysis of bonding within concentric shells of ligand-protected gold clusters.
• Evaluation of bonding/antibonding character for each concentric electronic shell.
• Application of the superatom concept to understand overall cluster bonding.

Main Results:

• A new bonding concept, termed the 'concentric bond,' is proposed, focusing on interactions between shells rather than adjacent atoms.
• The bonding/antibonding character of individual concentric shells and their contribution to overall bonding are evaluated.
• The concentric bond model provides a clear picture of bonding within the superatom framework.

Conclusions:

• The concentric bond concept effectively explains bonding in multi-layered gold cluster cores.
• This approach expands the understanding of bonding in complex metallic nanostructures.
• The findings offer a new perspective for rationalizing electronic structures in nanomaterials.