木犀草素与胞嘧啶相互作用的理论研究

采用密度泛函理论中的B3LYP方法,在6-31＋G＊基组水平上对木犀草素、胞嘧啶、木犀草素-胞嘧啶复合物进行结构优化和振动频率分析,得到了12种稳定复合物.并应用分子中的原子理论（AIM）分析、自然键轨道（NBO）理论分析得到复合物氢键性质和特征.通过基组重叠误差（BSSE）校正后的相互作用能、成键临界点电荷密度、二阶...     

Hybrid plasmon waveguides with metamaterial substrate and dielectric substrate:A contrastive study

Hybrid plasmon waveguides, respectively, with metamaterial substrate and dielectric substrate are investigated and analyzed contrastively with a numerical finite element method. Basic properties, including propagation length Lp, effective mode area Aeff, and energy distribution, are obtained and compared with waveguide geometric parameters at 1.55 gin. For the waveguide with metamaterial substrate, propagation length Lp increases to several tens of microns and effective mode area Aeff is reduced by more than 3 times. Moreover, the near field region is expanded, leading to potential applications in nanophotonics. Therefore, it could be very helpful for improving the integration density in optical chips and developing functional components on a nanometer scale for all optical integrated circuits.     

巧用三角形内心的一个性质解题

我们把三角形内切圆的圆心叫作三角形的内心,容易证明,三角形的内心与顶点的连线平分三角形的内角,巧用这个性质能妙解许多问题.下面举例说明:     

电场调控双层石墨烯纳米带的电子结构和光学性质

利用基于密度泛函理论的第一性原理方法,研究了外加电场作用下双层AA堆垛的Armchair边缘石墨烯纳米带(BAGNRs)的电子结构和光学性质. BAGNRs具有半导体特性,其带隙随带宽(宽度为4～12个碳原子)的增加而振荡性减小.当施加电场后,BAGNRs的带隙随着电场强度的增加而逐渐减小,带隙越大对电场值的变化越敏感.当电场值为0.5 V/?时,所有BAGNRs的带隙都为零. BAGNRs具有各向异性的光学性质,其介电函数在垂直极化方向为半导体特性,而在平行极化方向为金属特性.在外加电场的作用下,BAGNRs的介电函数、吸收系数、折射系数、反射系数、电子能量损失系数和光电导率,其峰值向低能量区域移动,即产生红移现象.电场增强了能带间的跃迁几率.纳米带宽度对这些光学性质参数具有不同程度的影响.研究结果解释了电场调控BAGNRs光学性质的规律和微观机理.