Abstract
The structures of endohedral complexes of polyhedral oligomeric silsesquioxane (POSS) cage molecules (HSiO3/2)8, (HSiO3/2)10, and (HSiO3/2)12, containing either atomic or ionic lithium species are determined using density functional theory with the B3LYP functional and the 6-311G(d,p) and 6-311+G(d,p) basis sets. The structures and stabilities of these nanostructures depend on the cage size and the number and charge of the Li species encapsulated in the (HSiO3/2)8, (HSiO3/2)10, and (HSiO3/2)12 host cages. Li cation encapsulation shows attractive interactions with cage oxygen atoms leading to cage shrinkage. Li anion encapsulation breaks the (HSiO3/2)8 host cage. Stable endohedral POSS cages with varying number of neutral and ionic lithium were identified by calculating their inclusion energies and adiabatic and vertical ionization potentials.
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