Abstract: This work constitutes a study guided to the design of the molecular geometry and the growth process of zirconia gels aided by computer-based calculations (density functional theory). The geometric parameters, spectroscopic properties and Mulliken charge population of zirconium complexes are explored. Theoretical calculations show that the reduced crystallite size of doped-zirconia powder is attributed to the slow oxolation reaction rate because of the reduced intergranular attraction force. Moreover, vibration spectra analysis shows that the order of precursor and the second-phase dopant will apparently reduce the characteristic spectrum of monoclinic-phase zirconia. Our theoretical results are relatively in good accordance with the experimental results.

Key words: This work constitutes a study guided to the design of the molecular geometry and the growth process of zirconia gels aided by computer-based calculations (density functional theory). The geometric parameters, spectroscopic properties and Mulliken charge population of zirconium complexes are explored. Theoretical calculations show that the reduced crystallite size of doped-zirconia powder is attributed to the slow oxolation reaction rate because of the reduced intergranular attraction force. Moreover, vibration spectra analysis shows that the order of precursor and the second-phase dopant will apparently reduce the characteristic spectrum of monoclinic-phase zirconia. Our theoretical results are relatively in good accordance with the experimental results.