基于含时密度泛函理论研究了氮掺杂六角石墨烯纳米结构的近红外等离激元。沿一定的激发方向，边长为1 nm的氮掺杂六角石墨烯纳米结构在整个近红外光谱区都有强度较大的等离激元共振。参与这种近红外等离激元模式共振的电子在六角纳米结构的中心和边缘区域之间来回振荡。近红外等离激元共振模式的形成依赖于氮掺杂的位置和纳米结构的尺度大小。只有当氮掺杂在靠近边界区域时体系才会在近红外光谱区形成等离激元共振模式。对于边长小于1 nm的六角石墨烯纳米结构，氮掺杂后体系不能在近红外光谱区形成等离激元共振模式。%Near-infrared plasmons in N-doped hexagonal graphene nanostructures were investigated using time-dependent density functional theory. Along a certain direction, N-doped hexagonal graphene nanostructures with a side length of 1 nm have more intense plasmon resonances throughout the near-infrared spectral region. The electrons that participate in these near-infrared plasmon resonances oscil ate back and forth between the center and edge regions of the hexagonal nanostructures. The formation of a near-infrared plasmon resonance mode depends on the nitrogen-doping position and the scale size of the graphene nanostructure. It is only when the nitrogen-doped location is close to the edge of the nanostructures, near-infrared plasmon resonance mode of the graphene nanostructure wil be formed. For N-doped hexagonal graphene nanostructures with a side length of less than 1 nm, there is no plasmon resonance in the near-infrared spectral region.
展开▼
