Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+ Clusters

Authors

  • Maryel Contreras,

    1. Departamento de Química, Universidad de Guanajuato, Noria Alta s/n 36050 Guanajuato (Mexico)
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  • Dr. Edison Osorio,

    Corresponding author
    1. Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56-2) 661-8269
    • Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56-2) 661-8269
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  • Franklin Ferraro,

    1. Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56-2) 661-8269
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  • Gustavo Puga,

    1. Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56-2) 661-8269
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  • Prof. Kelling J. Donald,

    Corresponding author
    1. Department of Chemistry, Gottwaldov Center for the Sciences, University of Richmond, Richmond, VA, 23173 (USA), Fax: (+1) 804-287-1897
    • Department of Chemistry, Gottwaldov Center for the Sciences, University of Richmond, Richmond, VA, 23173 (USA), Fax: (+1) 804-287-1897
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  • Jason G. Harrison,

    1. Department of Chemistry, University of California, Davis, Davis, CA 95616 (USA)
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  • Prof. Gabriel Merino,

    Corresponding author
    1. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida Km. 6 Antigua carretera a Progreso, Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc. (México)
    • Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida Km. 6 Antigua carretera a Progreso, Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc. (México)
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  • Prof. William Tiznado

    Corresponding author
    1. Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56-2) 661-8269
    • Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56-2) 661-8269
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Abstract

The most stable forms of E5Li7+ (E=Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge5Li7+ ion is a slightly distorted analogue of the D5h three-dimensional seven-pointed starlike structure adopted by the lighter C5Li7+ and Si5Li7+ clusters. In contrast, the preferred structures for Sn5Li7+ and Pb5Li7+ are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments.

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