Atomic clusters with addressable complexity.

Area of Science:

• Computational chemistry
• Materials science
• Statistical mechanics

Background:

• Designing atomic clusters with specific structures is challenging.
• Controlling self-assembly requires precise manipulation of potential energy landscapes.

Purpose of the Study:

• To develop a general formulation for constructing addressable atomic clusters.
• To enable efficient self-organization of clusters into target structures.
• To create methods for assembling multiple target clusters.

Main Methods:

• Modifying interatomic potential well depths to favor nearest-neighbor interactions from reference structures.
• Biasing the potential energy landscape to create a specific permutational isomer as the global minimum.
• Introducing repulsive terms between addressed particles to maintain distinguishable targets in assemblies.

Main Results:

• A framework for designing self-organizing atomic clusters is presented.
• The method successfully creates addressable clusters, demonstrated for small and large systems (e.g., 55-particle clusters).
• Visualizations using disconnectivity graphs and identification of biminima aid in understanding complex energy landscapes.
• Assemblies of target clusters, including rings and chains, can be formed by tuning repulsive interactions.

Conclusions:

• The developed formulation provides a systematic way to engineer atomic clusters with desired structures.
• The approach facilitates the creation of addressable clusters and controlled assembly of multiple units.
• This work offers a powerful tool for designing complex nanostructures through self-assembly.