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Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach

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Abstract

The potential energy hypersurface associated with sodium-potassium alloy clusters is explored via an enhanced genetic algorithm, where two different operators are added to the standard evolutionary procedure. Based on the recent result that the empirical Gupta many-body potential yields reasonable results for clusters with more than seven atoms, we have employed this function in the evaluation of the energies. Agglomerates from seven to the well-established 55-atom structure are studied, and their second-order energy difference and excess energies are calculated. It is found that the most stable alloys (compared to the homonuclear counterparts) are found with the proportion of sodium atoms in the range of 30 to 40%. The experimental propensity of core-shell segregation is successfully predicted by the current approach.

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Acknowledgments

This work was financially supported by Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Fundação de Amparo à Pesquisa do estado de Minas Gerais (FAPEMIG) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES).

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Authors and Affiliations

  1. Departamento de Química-ICEx, Universidade Federal de Minas Gerais, Av. Antônio Carlos 6627, Pampulha, 31.270-901, Belo Horizonte, Minas Gerais, Brazil

    M. X. Silva & J. C. Belchior

  2. Departamento de Química, Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169, Belo Horizonte, Minas Gerais, Brazil

    B. R. L. Galvão

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  1. M. X. Silva
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  2. B. R. L. Galvão
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  3. J. C. Belchior
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Correspondence to J. C. Belchior.

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This paper belongs to Topical Collection Brazilian Symposium of Theoretical Chemistry (SBQT2013)

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Silva, M.X., Galvão, B.R.L. & Belchior, J.C. Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach. J Mol Model 20, 2421 (2014). https://doi.org/10.1007/s00894-014-2421-3

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  • DOI: https://doi.org/10.1007/s00894-014-2421-3

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