2nO_3nH_2n?1)3 (n = 1–6) Using Density Functional Theory]]>

摘要

2nO_3nH_2n?1)3 (n = 1–6) was designed using density functional theory to study their structures and electronic properties. A large highest occupied molecularorbital–lowest unoccupied molecular orbital gap analysis indicates that the sesquioxane stabilities decrease as: TPB(Ge₈O₁₂H₇)₃ > TPB(Ge₁₂O₁₈H₁₁)₃ > TPB(Ge₁₀O₁₅H₉)₃6O₉H₅)₃ > TPB(Ge₄O₆H₃)₃ > TPB(Ge₂O₃H)₃. Two-dimensional solids were designed using TPB(Ge₈O₁₂H₇)₃ moleculesas building blocks. Infrared spectra of the triphenylbenzene-based Gesesquioxanes are discussed.]]>