论文标题
CD-杀菌对ZnO纳米的光激发特性的影响被碳部分包围
Cd-substitution effect on photoexcitation properties of ZnO nanodots surrounded by carbon moiety
论文作者
论文摘要
Zn27-NCDNO27C42复合物的几何结构和光激发特性通过密度功能理论（DFT）和PBE0/6-31G*/SDD理论水平的时间依赖性DFT计算研究。凝聚力和频率分析表明杂交材料在能量上是稳定的。在存在CD取代原子的情况下，与无CD的复合物相比，被碳部分包围的ZnO纳米植物的能隙显示出降低。进行了深入的激发态分析，包括电荷密度差（CDD）映射和吸收光谱分解，以揭示主要激发态的性质，并理解CD-to-ZN替代对Zn27-NCDNO27C42的光激发特性的替代效果。显示了通过将一定数量的CD原子掺入ZnO纳米模块中增强分子内电荷转移的主要可能性。这种CD诱导的半球体ZN27-NCDNO27C42复合物的光学性质的修饰可能有可能在光电和光催化应用中使用该混合材料。
The geometrical structure and photoexcitation properties of Zn27-nCdnO27C42 complexes are investigated by density functional theory (DFT) and time-dependent DFT calculations at the PBE0/6-31G*/SDD level of theory. The cohesive energy and frequency analysis indicate that the hybrid materials are energetically stable. In presence of Cd substituting atoms, energy gap of the ZnO nanodots surrounded by carbon moiety is shown to decrease, as compared to Cd-free complex. In-depth excited state analysis including charge density difference (CDD) mapping and absorption spectrum decomposition is performed to reveal the nature of the dominant excited states and to comprehend the Cd-to-Zn substitution effect on the photoexcitation properties of Zn27-nCdnO27C42. A principal possibility to enhance intramolecular charge transfer through incorporation of certain number of Cd atoms into the ZnO nanodots is shown. Such Cd-induced modifications in optical properties of semi-spherical Zn27-nCdnO27C42 complexes could potentially enable use of this hybrid material in optoelectronic and photocatalytic applications.
