Zinc oxide clusters of different sizes and geometrical shapes have been synthesized and characterized experimentally and theoretically. The ZnO cluster models have been built and presented to study the evolution of physico-chemical properties of the metal oxide semiconductor upon reduction of size. However, most of the theoretical models are lack of support from the experimental details. This article aims to correlate the geometry of the theoretical models with their optical properties. The ZnO thin films were synthesized by thermal evaporator at vacuum pressures of 5 × 10⁻⁵Torr. Cluster models of the synthesized ZnO were built based on its crystal structure. The clusters were evaluated as realistic using geometry optimization, and harmonic frequency calculations at the level of B3LYP functional and lanl2dz basis set. We observed that the fabricated ZnO thin film was constructed by small ZnO spherical clusters, which revealed by the Field Emission Electron Microscopy (FESEM) . This observation is in good agreement with our theoretical simulations, which were established based on its crystal structure – characterized by the X-ray diffractometer.

已经合成了不同大小和几何形状的氧化锌团簇，并在实验和理论上进行了表征。已建立并提出了ZnO团簇模型，以研究尺寸减小后金属氧化物半导体的物理化学性质的演变。但是，大多数理论模型都缺乏实验细节的支持。本文旨在将理论模型的几何形状与其光学特性相关联。通过热蒸发器在5×10 ^-5的真空压力下合成ZnO薄膜r 基于其晶体结构建立了合成ZnO的团簇模型。使用几何优化和在B3LYP功能和lanl2dz基集级别的谐波频率计算，评估了这些簇的真实性。我们观察到，所制造的ZnO薄膜是由小的ZnO球形簇构成的，这由场发射电子显微镜（FESEM）揭示。这一观察结果与我们基于其晶体结构（以X射线衍射仪为特征）建立的理论模拟非常吻合。