Abstract
The mechanism of silsesquioxane growth is studied with an insertion mechanism analogous to the one previously proposed for fullerene growth. Isomers of hydridosilsesquioxanes SinO3n/2Hn with different symmetry are presented for n = 24–48 to understand the reaction pathways between highly symmetric structures from n = 24 (D6d) to n = 36 (D6h) and n = 48 (D6d) which can be considered as precursors of nanotubes. A representative calculation for the growth of Si30O45H30 to Si32O48H32 is performed with the MSINDO method. The stepwise reaction involves three intermediates and four transition structures. The studies explain the recent experimental evidence for the existence of silsesquioxanes with up to 38 Si atoms in solution.
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