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...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2017
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/4282
- Acceso en línea:
- http://hdl.handle.net/11407/4282
- Palabra clave:
- Potential energy functions
Quantum chemistry
Stochastic systems
Equilibrium structures
Gradient Descent method
Initial configuration
Metal nanoclusters
Molecular quantum chemistry
Nuclear positions
Stochastic search
Valence shell electron pair repulsion
Nanoclusters
- Rights
- License
- http://purl.org/coar/access_right/c_16ec
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. © 2017 Author(s). |
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