Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)n with n = 1-9.

@article{Qu2006TheoreticalSO,
  title={Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)n with n = 1-9.},
  author={Z. Qu and G Kroes},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 18},
  pages={
          8998-9007
        }
}
The electronic structure and the stability of both neutral and singly charged (TiO2)n clusters with n = 1-9 have been investigated using the density functional B3LYP/LANL2DZ method. The lowest-lying singlet clusters tend to form some compact structures with one or two terminal Ti-O bonds, which are about 1.4-2.5 eV more stable than the corresponding triplet structures. For the lowest-lying structures, strong infrared absorption lines at 988-1020 cm(-1) due to terminal Ti-O bonds and below 930… CONTINUE READING
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