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Geometry optimization and conformational analysis of (C60)N clusters using a dynamic lattice-searching method.
Longjiu Cheng1, Wensheng Cai, Xueguang Shao
1Department of Chemistry, University of Science and Technology of China Hefei, Anhui 230026, PR China.
Summary
A new dynamic lattice searching (DLS) method efficiently finds global minima for (C6O)N clusters. Sequence analysis reveals the Leary tetrahedral sequence dominates specific cluster sizes, irrespective of energy.
Area of Science:
- Computational chemistry
- Materials science
- Chemical physics
Background:
- Global optimization is crucial for determining stable molecular structures.
- Understanding cluster configurations provides insights into material properties.
- Previous methods faced challenges in efficiently exploring vast configuration spaces.
Purpose of the Study:
- To develop and apply an unbiased global optimization method for (C6O)N clusters.
- To analyze the conformational landscape and identify dominant structural sequences.
- To validate findings against experimental data.
Main Methods:
- Implementation of the dynamic lattice searching (DLS) unbiased global optimization method.
- Utilizing the Girifalco potential for interatomic interactions.
- Performing sequence-based conformational analysis via extensive simulations (10,000+ runs).
Main Results:
- DLS demonstrated high convergence speed for locating global minima in (C6O)N clusters up to N=150.
- A correlation was found between sequence hit rate and basic tetrahedra size.
- The Leary tetrahedral sequence was identified as dominant for certain cluster sizes, independent of potential energy.
Conclusions:
- The DLS method is effective for exploring complex cluster energy landscapes.
- Structural sequences, not just energy, play a significant role in cluster stability.
- Results align with experimental observations in magic numbers and mass spectrometry peaks.