碳纳米环的光电性质：含时密度泛函理论的激子效应
Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory
摘要：
利用含时密度泛函理论（TDDFT）研究了环对苯碳纳米环的电子结构和光电性质的尺寸标度。对这些分子纳米结构的TDDFT计算表明，随着碳纳米环尺寸的增加，最低激发能令人惊讶地变得更大，与典型的量子限制效应相矛盾。为了了解他们不寻常的电子特性，我进行了广泛的调查激子的影响，通过分析电子-空穴跃迁密度矩阵和激子结合能作为这些纳米环系统的大小的函数。过渡密度矩阵允许在电子激发期间的电子相干性的全局视图，并且激子结合能给出纳米环中的电子-空穴相互作用能的定量测量。基于激子结合能及其空间离域的总体趋势，我发现激子效应在理解这些碳纳米环系统中独特的光致动力学方面起着至关重要的作用。
英文摘要：
The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures indicate that the lowest excitation energy surprisingly becomes larger as the carbon nanoring size is increased, in contradiction with typical quantum confinement effects. In order to understand their unusual electronic properties, I performed an extensive investigation of excitonic effects by analyzing electron-hole transition density matrices and exciton binding energies as a function of size in these nanoring systems. The transition density matrices allow a global view of electronic coherence during an electronic excitation, and the exciton binding energies give a quantitative measure of electron-hole interaction energies in the nanorings. Based on overall trends in exciton binding energies and their spatial delocalization, I find that excitonic effects play a vital role in understanding the unique photoinduced dynamics in these carbon nanoring systems.
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