%0 Journal Article %T 氮原子修饰点缺陷石墨烯结构和性质的理论研究<br>The structure and properties of nitrogen decorated point defect in graphene: a theoretical study %A 董文泽 %A 赵高峰 %A 雷华平 %A 曾雉 %J 原子与分子物理学报 %D 2018 %X 氮原子掺杂石墨烯对基于石墨烯的器件和催化研究具有重要的应用价值.本文采用基于密度泛函理论的计算方法，研究了氮原子修饰的C-Bridge（碳原子吸附在石墨烯碳碳键桥位）、C-Top（碳原子吸附在石墨烯一个碳原子上方）和C7557（碳原子对吸附在石墨烯碳环上方）三种不同点缺陷类型的石墨烯物理性质.讨论不同缺陷石墨烯结构在用氮原子进行修饰前后体系的稳定性、电子结构等；计算得到了缺陷处原子的分波态密度（PDOS）图，分析了原子间的相互作用；模拟出氮原子修饰后缺陷石墨烯恒流模式的STM图像，以便和实验上得出的图像进行对比.计算结果表明，对于所选取的三种不同缺陷，氮原子能够较稳定地吸附在缺陷表面.C-Bridge和C-top缺陷结构本身具有磁矩，经氮原子修饰后结构磁矩消失.与之相反，C7557缺陷结构本身没有磁矩，经氮原子修饰后缺陷体系带有磁矩.另外，C-Bridge和C-Top两种不同缺陷结构石墨烯经过氮原子修饰后，体系几何结构变得完全一样.<br>For the devices based on graphene and catalysts, it is important to modify the properties of graphene by doping with atoms or other methods. Density function theory has been performed to explore the atomic structure of point defect in graphene decorated with Nitrogen. Three different native point graphene which are carbon adatom adsorbed on the bridge site (C-Bridge), on the top site (C-Top) and carbon dimmers adsorbed on graphene (C7557) were considered in this paper. The energy stability and electronic properties of the defective structures decorated with nitrogen atom are analyzed in comparison with the corresponding native counterparts. As we can compare with the results from experiment, scanning tunneling microscope (STM) images came from the electronic and structural modifications that caused by complexes of nitrogen decorated in defective graphene have been simulated. We analysis the interaction between atoms with respect to the partial density of states of atoms around the defect. Calculation results show that nitrogen can easily adsorbed on the defect and for C-Bridge and C-Top defect structure themselves have magnetization, the magnetization disappeared when decorated with nitrogen. Inversely, there is a certain magnetization for C7557 defect structure modified by nitrogen for itself without magnetization interestingly, the two different defect structures of C-Bridge and C-Top become exactly the same while decorated with nitrogen. %K 缺陷石墨烯 %K 氮修饰 %K 电子结构 %K 稳定性< %K br> %K Defective graphene %K decorated by nitrogen %K electronic properties %K stability %U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17108&flag=1