供体-超原子受体（D-SA）超原子化物及其非线性光学性质的研究

项目名称： 供体-超原子受体（D-SA）超原子化物及其非线性光学性质的研究

项目编号： No.21673084

项目类型： 面上项目

立项/批准年度： 2017

项目学科： 数理科学和化学

项目作者： 罗琼

作者单位： 华南师范大学

项目金额： 30万元

中文摘要： 本项目拟在基于超原子设计功能性材料的研究领域，开展以超原子为电子受体构建具有非线性光学（nonlinear optical，NLO）性能的供体-超原子受体型超原子化物（Donor-Superatom Acceptor，简称D-SA超原子化物）的研究。用量子化学方法进行结构优化和性质的计算机模拟，筛选出具有良好稳定性和NLO性能的D-SA超原子化物。在此基础上，探索D-SA超原子化物中超原子的结构与NLO性质的关系，为基于超原子设计新型NLO分子提供理论线索。进而，从优化出的D-SA超原子化物分子出发，构建可能的超原子化物分子的晶体模型，为实验合成提供潜在候选者。期待本项目的开展能开拓NLO材料研究的新方向，为基于超原子构建功能材料提供有用的理论线索。

中文关键词： 超原子；供体-受体超原子化物；非线性光学性质

英文摘要： The proposal is going to design new electron donor-acceptor molecules with excellent nonlinear optical (NLO) properties by using superatoms as electron acceptor, which is named D-SA superatomide. The main research contents in the proposal would include systematical investigation on the structures and properties of D-SA superatomides by applying quantum chemistry theory method, such as DFT method, ab initio method and so on. Based on this, a variety of theoretical analysis are going to be performed to explore the relationship between structure and properties, especially the NLO property. The research could not only increase our knowledge about the structures, chemical bonds, and properties of superatoms but also extend the field of designing functional materials based on superatoms. In addition, the proposal is going to construct crystals based on D-SA superatomides, which would provide theoretical clue for experimental synthesizing them in the future.

英文关键词： Superatom;Donor-Superatom Acceptor (D-SA) superatomide;nonlinear optical (NLO) property