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本文应用密度泛函理论指导人们深入理解氧化锆溶胶中分子的结构和光谱性能 ,探讨了溶胶中锆配合物的结构参数、光谱特性和原子的Mulliken电荷布局。理论结果表明掺杂引起粒径尺寸减少是由于掺杂引起氧桥聚合速度减慢和颗粒间吸引力的减弱。此外 ,振动光谱分析表明锆配位前驱体的有序化和第二相掺杂剂的引入明显减少了单斜氧化锆的特征光谱。理论分析结果很好地符合了实验结果。
In this paper, the density functional theory is used to guide the understanding of the structure and spectral properties of the zirconia sol. The structural parameters, spectral properties and atomic Mulliken charge distribution of the zirconium complex in the sol are discussed. The theoretical results show that the particle size reduction caused by doping is due to the slowing of the polymerization of oxygen bridge and the decrease of the attractive force between particles. In addition, vibrational spectroscopic analysis shows that the ordering of zirconium coordination precursors and the introduction of the second phase dopant significantly reduce the characteristic spectrum of monoclinic zirconia. The theoretical analysis is in good agreement with the experimental results.