Isoelectronic substitution from Si52- to Al5H52-: Exploration of the series Si5-n(AlH)n2- (n = 0-5)

Isabel Fuenzalida-Valdivia, Maria J. Beltran, Franklin Ferraro, Alejandro Vasquez-Espinal, William Tiznado, Edison Osorio

Research output: Contribution to journalArticle

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Abstract

We established that the transformation from Si52- to Al5H52- could be possible by the successive isoelectronic substitution of silicon atoms by Al-H units. The potential energy surfaces for the series Si5-n(AlH)n2- (n = 0-5) systems were explored in detail, and the global minima maintained the same overall deltahedral structure as the one of the Si52- cluster. The conservation of the overall structure upon isoelectronic substitution was proven to happen due to the preservation of the chemical bonding pattern. Theoretical VDEs were calculated for the series LiSi5-n(AlH)n- (n = 1-4) systems to facilitate their experimental detection.

Original languageEnglish
Pages (from-to)150-156
Number of pages7
JournalChemical Physics Letters
Volume647
DOIs
StatePublished - 1 Mar 2016

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