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

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess confi...

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Bibliographic Details
Published in:The Journal of chemical physics 2017-06, Vol.146 (24), p.244107-244107
Main Authors: Arias, E., Florez, E., Pérez–Torres, J. F.
Format: Article
Language:English
Subjects:
Algorithms
Configurations
Equilibrium
Nanoclusters
Nuclear potential
Organic chemistry
Physics
Potential energy
Quantum chemistry
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Summary:A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4984049