本项目利用基于第一性原理的从头算方法模拟计算吸附在典型衬底表面的共轭大π键分子和过渡金属原子构成的纳米复合体系（简称π-TM体系）的电子结构信息，部分内容与相关扫描隧道显微镜（STM）实验相配合，研究这种新型纳米结构新颖的电子态和电子学特性，包括自旋极化机制下的相关特性。研究不同的分子-金属原子成键构型、吸附构型、衬底材料与结构和探针、外场等因素对于π-TM体系电子态的影响，探索调制复合纳米结构电子学特性的方式及其原理。研究分子尤其是其分子轨道对体系自旋态和近藤共振行为的影响及机制，分析在不同构型下，磁性金属原子之间通过分子的磁有序和近藤耦合的特性和机制，寻找和设计具有合适磁性材料性能的π-TM体系。基于密度泛函计算的结果，结合参数化模型方法，模拟研究一些典型的π-TM体系的近藤效应。针对几种典型的π-TM表面吸附体系，结合电子态分析和相关实验配置中的各种因素，探索可能的电子器件功能。

This project intends to simulate and calculate electronic structures of nano-complex systems composed of conjugated π-bonding molecule and transition metals adsorbed on typical substrate surfaces (π-TM system). Having some contents cooperating with related scanning tunneling microscopy (STM) experiments, it will research unique electronic states and eletronics properies, including those with spin-polarization mechanism, of this new type of nano-structures. It will study influences of various factors, such as molecule-metal bonding configuration, adsorption configuration, substrate material/structure, detecting probe and external field, on the electronic states ofπ-TM systems, and explores methods and principles for modulating the electronics properties of π-TM systems. It will also study influences and related mechanisms of the molecules, especially their molecular orbitals, on spin-states and Kondo resonances of these systems, analyze properties and mechanisms of magnetic orders and Kondo coupling between the magnetic atoms via the molecule under different configuration, and designπ-TM systems with appropriate properies for magnetic materials. Basing density-functional calculating results, it will simulate Kondo effect of some typical π-TM systems by involving parameterized model method. At last, possible functions for electrnic devices will be explored for several typical π-TM systems by combining electronic states analysis and multiple factors in related experiments.