中文摘要：

应用密度泛函理论方法计算了各种可能的（ZrO2）n（1≤n≤5）团簇结构，同时模拟了对应团簇结构的红外光谱。氧化锆团簇中，锆氧原子间最大程度的交互连接是最稳定的结构。团簇的红外光谱表明：600-700cm^-1附近的峰对应着氧化锆团簇的Zr-O-Zr-O四元环振动，800cm^-1附近的峰对应着氧化锆团簇的Zr-O-Zr-O-Zr-O六元环振动，大于900cm^-1的峰对应着氧化锆团簇的自由氧原子的Zr-O振动。实验分析与理论计算结果表明：500cm^-1附近较强的特征振动峰对应着四方氧化锆的特征振动。

英文摘要：

Possible （ZrO2）, （1≤n≤5） clusters were calculated by the density functional method, and the infrared spectra of related cluster were simulated simultaneously. Clusters with the highest extent contact between zirconium atom and oxygen atom are the most stable structure. The infrared spectra of clusters show that the peak of about 600-700cm^-1 is ascribed to the vibration of four-membered Zr-O-Zr-O ring, and the peak of about 800cm^-1 is ascribed to the vibration of six-membered Zr-O-Zr-O-Zr-O ring, and the peak of larger than 900 cm^-1 should be ascribed to the Zr-O vibration of free oxygen atom, in （ZrO2）n（1≤n≤5） clusters. Moreover, it may be concluded that the peak of about 500cm^-1 corresponds to the characteristic peak of tetragonal zireonia by experimental and theoretical results.