Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+ Clusters |
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Authors: | Maryel Contreras Dr. Edison Osorio Franklin Ferraro Gustavo Puga Prof. Kelling J. Donald Jason G. Harrison Prof. Gabriel Merino Prof. William Tiznado |
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Affiliation: | 1. Departamento de Química, Universidad de Guanajuato, Noria Alta s/n 36050 Guanajuato (Mexico);2. Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 252, Santiago (Chile), Fax: (56‐2)?661‐8269;3. Department of Chemistry, Gottwaldov Center for the Sciences, University of Richmond, Richmond, VA, 23173 (USA), Fax: (+1)?804‐287‐1897;4. Department of Chemistry, University of California, Davis, Davis, CA 95616 (USA);5. 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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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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Keywords: | ab initio calculations cluster compounds isomerization energy decomposition analysis (IEDA) isomerization structural preferences |
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