Theoretical study of the Si 5-n(BH) n 2- and Na(Si 5-n(BH) n) - (n = 0-5) systems

Edison Osorio, Alina P. Sergeeva, Juan Carlos Santos, William Tiznado

Resultado de la investigación: Contribución a una revistaArtículo

6 Citas (Scopus)

Resumen

The potential energy surfaces of the Na(Si 5-n(BH) n) - and Si 5-n(BH) n 2- (n = 0-5) systems have been explored in detail. We established that all the global minimum structures of anionic and dianionic systems can be obtained by substitution of one or more silicon atoms of the global minima of NaSi 5 - and Si 5 2- for B-H units. The conservation of the overall structure upon isoelectronic substitution was shown to be due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for all of the sodiated Na(Si 5-n(BH) n) - (n = 0-5) systems to facilitate their experimental detection.

Idioma originalInglés
Páginas (desde-hasta)16326-16330
Número de páginas5
PublicaciónPhysical Chemistry Chemical Physics
Volumen14
N.º47
DOI
EstadoPublicada - 14 dic 2012

Huella Profundice en los temas de investigación de 'Theoretical study of the Si <sub>5-n</sub>(BH) <sub>n</sub> <sup>2-</sup> and Na(Si <sub>5-n</sub>(BH) <sub>n</sub>) <sup>-</sup> (n = 0-5) systems'. En conjunto forman una huella única.

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