分子材料X射线谱的理论表征

项目名称： 分子材料X射线谱的理论表征

项目编号： No.21303096

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 宋秀能

作者单位： 山东师范大学

项目金额： 25万元

中文摘要： 有机功能分子材料是一种具有重要作用的新型合成材料。作为有机功能分子材料，有机自组装膜在表面科学领域具有重要的应用价值。由于其独特的性质，该材料在生物分析、界面化学、分子电子学和电化学等领域引起人们的广泛关注。软X射线谱是研究有机自组装单层膜化学和电子结构的重要工具。然而，高能量的软X射线与有机自组装单层膜的相互作用会对有机单层膜造成严重的辐射损伤。此外，自组装单层膜所处的溶剂环境也会对X射线谱的测量造成影响。本课题将利用第一性原理研究有机自组装单层膜的X射线谱，研究自组装单层膜分子材料的物理及化学性质，揭示X射线对有机自组装单层膜的辐射损伤机理。同时，利用显式和隐式溶剂模型研究溶剂对有机自组装单层膜X射线谱的影响，确定分子材料在溶液中的几何结构、电子结构与X射线谱之间的关系。

中文关键词： X射线光电子能谱；近边X射线吸收精细结构谱；分子材料；富勒烯；密度泛函理论

英文摘要： The organic functional molecular material is one kind of important new synthetic material. As the organic functional molecular material, organic self-assembled monolayer(SAM) plays an important role in the field of surface science. The fantastic properties of organic SAM attracted much attention in terms of biological analysis, interfacial chemistry, molecular electronics and electrochemistry. Soft X-ray spectroscopy is a powerful tool to study the chemical and electronic structures of organic SAM. However, the high energy of soft X-ray would induce the serious radiation damage of the SAM in process of the interaction between the X-ray and SAM. Besides, the surroundings of SAM, especially the solvent arround SAM also shows influence of the X-ray spectroscopy. In this project, by applying the first princple method, the X-ray spectroscopies of the self-assembled monolayer will be researched to investigate the physical and chemical properties of functional self-assembled organic monolayer. The mechanism of radiation damage that the soft X-ray effect on the self-assembled monolayer will also be revealed. The solvent influence on the X-ray spectroscopies of the SAM will be investigated by means of explicit and implicit solvent models, as well as the relationship between the geometries and X-ray spectroscopies.

英文关键词： X-ray Photoelectron spectroscopy；near-edge X-ray absroption fine structure；molecular material；fullerene；density functional theory