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Updated: Jun 5, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Unbiased Fuzzy Global Optimization with Complex Three-Body Interactions: The Case of Large (C60)N Clusters with the
Gaoyan Chen1, Tao Liang1, Liping Chen1
1Hangzhou Institute of Advanced Studies, Zhejiang Normal University, Hangzhou 311231, China.
Journal of Chemical Theory and Computation
|June 3, 2026
Summary
A new fuzzy global optimization method, FGO-3body, enables unbiased study of large fullerene clusters (C60)N up to N=320. This method reveals new low-energy structures and growth patterns, overcoming previous limitations in three-body interaction analysis.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Fullerene clusters (C60)N present significant challenges for global optimization due to complex three-body interactions.
- Previous studies were limited to N ≤ 105 due to computational constraints imposed by these interactions.
Purpose of the Study:
- To develop a robust method for unbiased global optimization of large fullerene clusters, incorporating three-body interactions.
- To extend the size limit of global optimization studies for fullerene clusters and identify novel low-energy structures.
Main Methods:
- Development and application of a novel fuzzy global optimization variant, FGO-3body.
- Utilizing first-principles PPR potential energy surfaces, including both two-body and three-body interactions.
- Optimization of fullerene clusters up to N=320.
Main Results:
- Successfully optimized fullerene clusters up to N=320, significantly beyond previous limits.
- Identified 14 and 3 new low-energy clusters using pair potential and full PPR potential, respectively.
- Observed shifts in preferred cluster structures (icosahedral to decahedral to close-packed) with increasing size and inclusion of three-body interactions.
Conclusions:
- The FGO-3body method is a powerful tool for global structure optimization of complex, large-scale atomic clusters.
- Three-body interactions significantly influence the structural preferences and stability of fullerene clusters.
- The study provides valuable insights into the magic sizes and growth patterns of large fullerene clusters.
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