Research Article
A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS
Table 1
Some geometrical parameters (Å and degrees), the averaged net atomic charge, aenergy level of HOMO and LUMO, and the HOMO-LUMO energy gap (hartree)c of Ti-T8 and Si-T8 at the B3LYP/6-311+G(d) level.
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aNBO and Mulliken (in parentheses) net atomic charges on A (Si and Ti) and O atoms. bC is the center of the cage. cThe HF/6-311+G(d) values are in square brackets. |