Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

Area of Science:

• Computational Chemistry
• Materials Science
• Nanotechnology

Background:

• Determining equilibrium structures of metal nanoclusters is crucial for understanding their properties.
• Existing methods may face challenges with complex nanocluster systems.

Purpose of the Study:

• To propose a new, efficient algorithm for finding equilibrium structures of metal nanoclusters.
• To validate the algorithm using benchmark and novel nanocluster systems.

Main Methods:

• A stochastic search of potential energy minima on a sphere, akin to the Thomson problem, is used for initial configuration guessing.
• Gradient descent optimization refines these configurations based on the total energy function.
• The approach is analogous to using the valence shell electron pair repulsion model in quantum chemistry.

Main Results:

• The algorithm successfully determined equilibrium structures for benchmark systems (Cu7, Cu9, Cu11).
• Novel equilibrium structures were identified for Cu38 and Ni9 nanoclusters.
• The method demonstrates scalability with increasing cluster complexity.

Conclusions:

• The proposed algorithm provides an effective framework for determining metal nanocluster equilibrium structures.
• This method advances computational approaches in nanoscience and materials discovery.