基于含时密度泛函理论, 研究了氮掺杂石墨烯纳米结构的等离激元特性。吡啶型氮掺杂不影响石墨烯纳米结构的等离激元激发特性, 而取代型氮掺杂主要基于石墨烯纳米结构对称性的改变和体系中电子密度的增加来影响石墨烯纳米结构的等离激元共振。相对于纯六角石墨烯纳米结构, 在低能共振区, 取代型氮掺杂六角石墨烯纳米结构的等离激元共振能量发生了红移。相对于纯矩形石墨烯纳米结构, 在低能共振区, 取代型氮掺杂矩形石墨烯纳米结构沿扶手椅型边界方向激发时, 其等离激元共振能量发生了蓝移; 沿Z字型边界激发时, 其主要的等离激元共振模式受掺杂氮的影响较小。

Plasmon characteristics in nitrogen-doped graphene nanostructures are studied by time-dependent density functional theory. The pyridinic-nitrogen doping does not affect plasmon characteristics of graphene nanostructures, while the substitutional-nitrogen doping affects plasmon resonances of graphene nanostructures due to two main competing factors: The reduced symmetry of graphene nanostructures and the increase of the electron densities. After doped with substitutional-nitrogen, low-energy spectra of hexagonal graphene nanostructures are red-shifted. For rectangular graphene nanostructures, along the armchair-edge direction, the main low-energy spectra always show blue-shifts. However, along the zigzag-edge direction, the substitutional-nitrogen doping has little effect on the main lower-energy collective excitation.