Increasing basic properties of TiO2,ZrO2 and HfO2 are in order?
Answers
Explanation:
Ground state structures and energies are predicted for (MO2)n, where n = 1 to 8 and M is one of three isovalent cations, titanium(IV), zirconium(IV) and hafnium(IV), with the minimised binding energies calculated using Density Functional Theory. An increased number of single coordinated oxygen atoms, as opposed to more densely packed configurations, were found for the titania ground state clusters n = 5 and 7. We present, as a function of n, calculated nucleation energies, the energies of the respective highest occupied and lowest unoccupied molecular orbitals, harmonic frequencies of vibration and infrared spectra for all three compounds. Similarities and differences in the data produced for the three oxides are considered.
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TiO2<ZrO2<HfO2
ZrO2<HfO2<TiO2
HfO2<TiO2<ZrO2
TiO2<HfO2<ZrO2
Solution :
Ti, Zr and Hf lie in Group 4. The metal oxides are basic and their basic character increases down the group