功能分子结构的组装和单分子物性:基于密度泛函理论的第一性原理计算与扫描隧道显微学(I)

SELF-ASSEMBLY OF FUNCTIONAL MOLECULAR STRUCTURES AND PHYSICAL PROPERTIES OF SINGLE MOLECULES:AB INITIO CALCULATIONS BASED ON DENSITY FUNCTIONAL THEORY AND SCANNING TUNNELING MICROSCOPY(Ⅰ)

在单个分子的层次上研究低维分子纳米结构的生长,理解组装机制并实现结构与特性的有效控制,是低维体系物理及其器件研究的重要内容。本文在基于密度泛函的第一性原理计算的基础上,对功能分子在金属表面上的自组装特性等进行了综述。对理论方法作了简要介绍后,综述了第一性原理计算方法在研究金属基底上分子自组装结构、界面特性、结构控制、单分子成像机制、单分子量子调控以及单分子输运性能等方面的应用。最后对基于密度泛函的第一性原理计算在解释功能分子组装与界面物理化学特性方面的发展前景进行了展望。

Imaging of the self-assembly growth of low dimensional molecular nanostructure at a sin gle molecular scale, understanding its formation mechanism, and controlling the configurations and physical properties of the formed functional molecular nanostructures, are of importance in the field of low dimensional physics and device applications. We review the self-assembly of functional molecules on metal substrates based on density functional theory using ab initio calculations and ultrahigh vacuum molecular beam epitaxy technique. After a brief introduction of theory, we present the self-assembled molecular structures, interface properties, structural controlling, ＂ultimate＂ scanning tunneling microscopy imaging, controlling of the structure and quantum properties of a single molecule. Finally, we give an outlook of the functional molecular nanostructure formation, their physical properties, and potential applications by combination of the experiments and the ab initio calculations.