Abstract:First-principle calculations on nanobuilding blocks vinyl silsesquioxanes Si 2n O 3n (CHCH 2 ) 2n (n = 1-5) have been performed using density functional theory (DFT), in order to study their structures, electronic and vibrational properties. The energy differences between the possible conformers of the same size vinyl silsesquioxanes are small. The large HOMO-LUMO gaps, which range from 5.00 to 6.93 eV, imply optimal electronic structures for these molecules. The highest occupied molecular orbitals (HOMOs) are… Show more
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