Stability analysis of lithio-silicon Si10Li8 clusters: Planar bicyclic ring vs. three-dimensional structures

Oscar Donoso-Tauda, Diana Yepes, Pablo Jaque, Juan C. Santos

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

After exploration of the potential energy surface for the stoichiometry of Si10Li8 a three-dimensional motif was found as the most stable in comparison with planar and quasi-planar structures. The new minimum can be seen as the resulting of the interaction of three fragments: Si 2⋯Li4⋯Si8Li4 stabilized by strong electrostatic interactions. In order to understand the stability both polarizability and aromaticity were studied. In general, the structural transition from planar or quasi-planar to three-dimensional structures increases the stability while decreases the polarizability of the system, in agreement with the minimum polarizability principle.

Idioma originalInglés
Páginas (desde-hasta)72-76
Número de páginas5
PublicaciónChemical Physics Letters
Volumen604
DOI
EstadoPublicada - 3 jun 2014

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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