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

E. Arias, E. Florez, J. F. Pérez-Torres

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

© 2017 Author(s). 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 Cu11as benchmark systems, and Cu38and Ni9as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9are reported.
Idioma originalInglés estadounidense
Páginas (desde-hasta)2441071-24410710
Número de páginas21969640
PublicaciónJournal of Chemical Physics
Volumen146
N.ºNA
DOI
EstadoPublicada - 28 jun 2017

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