We report the biogenic synthesis of ZnO nanoparticles using Mangifera indica aqueous extract and density functional theory/time-dependent density functional theory (DFT/TD-DFT) calculations on Zn₁₂O₁₂ nanocluster compared with various basis sets (B3LYP/6-31G, B3LYP/LANL2DZ, and B97D). The genesis of ZnO nanoparticles was achieved from the reduction of capping agent ZnSo₄. The properties of ZnO nanoparticles were signalized by UV, FTIR, FESEM-EDAX, and XRD analysis. The intense band at 380nm in the UV-Vis absorption spectrum results from the formation of ZnO nanoparticles. The structure of ZnO nanoparticles was anatomized by FESEM analysis and the presence of Zn was confirmed using EDAX. The frontier molecular orbital exploration has been investigated to govern the charge transfer characteristics of donor-acceptor moieties of the Zn₁₂O₁₂. The energy gap (Eg), binding energy (E_B), global reactivity descriptors, and the total dipole moment has also been investigated for Zn₁₂O₁₂. The total density of states (DOS) was analyzed to describe the orbital hybridization of Zn₁₂O₁₂. Mulliken atomic charge distribution, NBO analysis and molecular electrostatic potential (MEP) have also been studied. The first-order hyperpolarizability calculation proves that the Zn₁₂O₁₂ is a suitable candidate with the predominant nonlinear optical property. TD-DFT excited state analysis of Zn₁₂O₁₂ was completely consistent with the experimental data of the UV-Vis spectrum makes its application in solar cells.

中文翻译：

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（ZnO）12纳米团簇的组合实验和第一性原理研究

我们报告了使用Mangifera indica水提取物进行的ZnO纳米粒子的生物合成，以及与各种基础集（B3LYP / 6-31G）相比，对Zn ₁₂ O ₁₂纳米簇的密度泛函理论/时间依赖性密度泛函理论（DFT / TD-DFT）计算。B3LYP / LANL2DZ和B97D）。ZnO纳米粒子的产生是通过减少封端剂ZnSo _{4来实现的}。ZnO纳米粒子的性能通过UV，FTIR，FESEM-EDAX和XRD分析进行信号传递。ZnO纳米颗粒的形成是紫外-可见吸收光谱中380nm处的强带。通过FESEM分析对ZnO纳米颗粒的结构进行了解剖，并使用EDAX确证了Zn的存在。已经研究了前沿的分子轨道探索，以控制Zn ₁₂ O ₁₂的供体-受体部分的电荷转移特性。还研究了Zn ₁₂ O ₁₂的能隙（Eg），结合能（E _B），整体反应性描述符和总偶极矩。分析了状态的总密度（DOS）以描述Zn的轨道杂交₁₂ O ₁₂。还研究了Mulliken原子电荷分布，NBO分析和分子静电势（MEP）。一阶超极化率计算证明Zn ₁₂ O ₁₂是具有主要非线性光学性质的合适候选物。TD-DFT对Zn ₁₂ O _12的激发态分析与紫外-可见光谱的实验数据完全吻合，使得其在太阳能电池中的应用成为可能。