| 报告题目 | Adsorption of organic molecules at metal surfaces: Structure, Stability and Functionality |
| 报告人 | 刘伟 教授 |
| 报告人单位 | 南京理工大学教授 |
| 报告时间 | 2017-11-23 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室（9004） |
| 主办单位 | 合肥微尺度物质科学国家实验室、国际化学理论中心、中国科学技术大学化学与材料科学学院 |
| 报告介绍 | Abstract:
The study of molecule/metal interfaces is important for fundamental and applied surface science, and the electronic properties of these interfaces can be tuned by controlling their geometries. In this regard, a particular challenge for electronic structure theory is to reliably model the structure and stability of such hybrid interfaces. Here, we demonstrate that our DFT+vdWsurf method, which accurately and efficiently includes van der Waals (vdW) forces in the framework of density-functional theory (DFT), is able to describe 25 model adsorption systems with an accuracy of 0.1 Å in adsorption heights and 0.1 eV in binding energies wrt. reliable experimental data. In addition, the DFT+vdWsurf calculations lead to a few peculiar findings: (1) The vdW energy can contribute significantly to both strongly and weakly bound systems, which is even more to the binding of covalently bonded systems than it does in physisorbed interfaces; (2) the physically bound (precursor) state for aromatics on metal surfaces can be prominently stabilized and long-lived, making it potentially useful in molecular switches; (3) efficient enantiomeric separation of small chiral molecules could be achieved with bimetallic stepped surfaces for which strain, both in the surface and the molecule, increases significantly upon deposition; and (4) we uncover a general mechanism – termed as ²inner orbital broadening mechanism² – that goes beyond the celebrated frontier molecular orbital theory, rationalizing the C=C bond activation in multi-unsaturated hydrocarbons as a result of significant surface-induced broadening of high-energy inner molecular orbital. 报告人简介：
刘伟，南京理工大学教授、博士生导师。国家优秀青年科学基金获得者、德国洪堡学者。2009年在吉林大学获博士学位。2010年至2014年在德国柏林马普学会弗里茨-哈伯研究所分别任博士后、洪堡学者和研究科学家。近年来，主要围绕信息和能源领域中功能纳米材料的设计、组装和性能的基础科学问题，系统研究了分子修饰的金属表面的微观结构及其在功能材料设计与应用中的重要意义。研究成果以第一或通讯作者在Nat. Commun.，Sci. Adv.，Acc. Chem. Res.，Phys. Rev. Lett.，J. Am. Chem. Soc.等杂志上发表文章33篇。申请国家发明专利4项。共有5篇文章入选ESI全球1%高引用论文。受邀在国际学术会议上做邀请报告十五次。 |
