zigzag 型石墨烯纳米带的磁性激起了人们利用其来设计许多特殊纳米自旋电子学器件的研究高潮。然而由于边缘C原子的磁矩较小，zigzag 型石墨烯纳米带在有限温度下的自旋极化态不稳定，如何在zigzag 型石墨烯纳米带的边缘建立长程的磁有序是实现其在自旋电子学器件中应用的关键问题。本课题拟采用第一性原理和非平衡格林函数方法对16种单分子磁体功能化的zigzag 型石墨烯纳米带展开系统而深入地研究，分析单分子磁体与zigzag 型石墨烯纳米带的相互作用，探讨单分子磁体的功能化对zigzag 型石墨烯纳米带的电子结构、磁性质和输运性质的影响，深层次理解复合体系内原子间自旋与轨道、自旋与自旋间的耦合机制，揭示影响zigzag 型石墨烯纳米带磁有序的物理根源。本项目的顺利实施与成功将从理论上为真正实现zigzag 型石墨烯纳米带在自旋电子学器件中的应用提供了一个新思路和新途径，具有重要的学术意义。

Designing many special nano spintronics devices based on zigzag graphene nanobelts have attracted much attention for the researches because of its unique magnetic property. However, the magnetic moments of edge C atoms are too small to make its spin polarization state unstable at the finite temperature, the key problem for its application in spintronics devices is how to create a long-range magnetic ordering in the zigzag nano-belt edge. In this project, we will systematically investigate the properties of 16 kinds of single molecular magnets functionalized zigzag graphene nanobelts using first principle calculation as well as non equilibrium Green's function method, and analyze the interaction between single molecular magnets and zigzag graphene nanobelts, and search for the effect on the electronic structure, magnetic properties and transport properties of zigzag graphene nanobelts from single molecular magnets, and to understand deeply coupling mechanism of spin-orbit and spin-spin of composite system, and try to reaveal the physical essence of the impact factors for magnetic ordering of zigzag graphene nanobelts. The successful implementation of the project will theoretically provide new ideas and new ways for real application of the zigzag graphene nanoribbon in spintronics devices, so it has an important academic significance.