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Parameter space minimization methods: applications to Lennard-Jones-dipole-dipole clusters.
Craig A Oppenheimer1, E Curotto
1Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038-3295, USA.
The Journal of Chemical Physics
|September 28, 2004
Summary
The study explores the structure of Lennard-Jones-dipole-dipole (LJDD) clusters. Cluster shape changes from icosahedral to hexagonal antiprism and ring as dipole moment increases.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Understanding atomic and molecular cluster structures is crucial for materials science.
- Lennard-Jones-dipole-dipole (LJDD) interactions govern the behavior of specific atomic clusters.
- Investigating cluster morphology under varying conditions reveals phase transitions and stable configurations.
Purpose of the Study:
- To investigate the morphology of the (LJDD)13 cluster across a range of dipole moments.
- To develop and refine global optimization and simulation algorithms for cluster studies.
- To identify structural transitions induced by increasing dipole moments.
Main Methods:
- Modified basin-hopping algorithm for global optimization.
- T=0 Brownian dynamics in curved spaces.
- Graph theoretical approach for eliminating dissociated states.
- Global optimization techniques to determine stable cluster structures.
Main Results:
- The (LJDD)13 cluster exhibits icosahedral symmetry at low to moderate dipole moments.
- Increasing dipole moments induce a morphological shift to hexagonal antiprism.
- Further increases in dipole moment lead to a ring-like structure.
Conclusions:
- The dipole moment is a critical parameter controlling the morphology of (LJDD)13 clusters.
- The study provides insights into structural polymorphism driven by electrostatic interactions.
- Developed algorithms enhance the efficiency of molecular cluster simulations.