The role of aluminum substitution on the stability of substituted polyhedral oligomeric silsesquioxanes

Abu Asaduzzaman, Keith Runge, Pierre A. Deymier, Krishna Muralidharan

Research output: Contribution to journalArticle

Abstract

A first principles density functional theory calculation has been carried out to study the energetics and structural properties of substituted polyhedral oligomeric silsesquioxane (POSS) as a function of the POSS cage size. The substitution of Si atom in the POSS molecules has been performed in three different ways, namely (i) both Si and an adjacent H atom are replaced by an Al atom, (ii) only a Si atom is replaced by an Al atom, and (iii) a Si atom is replaced by an Al and a Na/K atom. For the first and third kind of substitution, the net spin state is the same (i.e. closed shell), while the structures corresponding to the second kind of substitution are characterized by an excess spin (i.e. open shell). The structures of substituted POSS for the first and second kind of substitution are greatly distorted and always energetically less stable than the parent structure, while for the third kind of substitution, the stability depends on the cage size of POSS molecule, as also shown in a previous work (Asaduzzaman et al. [1]).

Original languageEnglish (US)
Pages (from-to)1005-1014
Number of pages10
JournalZeitschrift fur Physikalische Chemie
Volume230
Issue number5-7
DOIs
StatePublished - May 28 2016

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Aluminum
Substitution reactions
substitutes
aluminum
Atoms
atoms
Molecules
Density functional theory
Structural properties
molecules
density functional theory

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Asaduzzaman, Abu ; Runge, Keith ; Deymier, Pierre A. ; Muralidharan, Krishna. / The role of aluminum substitution on the stability of substituted polyhedral oligomeric silsesquioxanes. In: Zeitschrift fur Physikalische Chemie. 2016 ; Vol. 230, No. 5-7. pp. 1005-1014.
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The role of aluminum substitution on the stability of substituted polyhedral oligomeric silsesquioxanes. / Asaduzzaman, Abu; Runge, Keith; Deymier, Pierre A.; Muralidharan, Krishna.

In: Zeitschrift fur Physikalische Chemie, Vol. 230, No. 5-7, 28.05.2016, p. 1005-1014.

Research output: Contribution to journalArticle

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