Isomerization energy decomposition analysis for highly ionic systems: Case study of starlike E5Li7+ clusters

Maryel Contreras, Edison Osorio, Franklin Ferraro, Gustavo Puga, Kelling J. Donald, Jason G. Harrison, Gabriel Merino, William Tiznado

Resultado de la investigación: Contribución a una revistaArtículo

34 Citas (Scopus)

Resumen

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 C5Li 7+ 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. Structural analysis: The combination of lithium and Group 14 elements is shown to prefer one of two distinct E5Li7+ clusters (E = C, Si, Ge, Sn, and Pb) depending on the identity of E, and the preferences are rationalized on the basis of a simple isomerization energy decomposition scheme (see figure).

Idioma originalInglés
Páginas (desde-hasta)2305-2310
Número de páginas6
PublicaciónChemistry - A European Journal
Volumen19
N.º7
DOI
EstadoPublicada - 11 feb 2013

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