This research provided a comprehensive theoretical investigation into the tailoring of absorption in carbon dots (CDs) through the positioning of functional groups (amino and carbonyl) on their surfaces, employing Density Functional Theory (DFT). This study not only unveils the underlying physical mechanisms governing the absorption properties of CDs but also provides valuable insights into the optimal positioning of functional groups to achieve redshift absorption. A detailed analysis of the electronic structure provided a profound understanding of the intricate relationship between the optical behaviors exhibited by the system's CDs. By strategically arranging these functional groups, the CDs' electric circular dichroism (ECD) spectra were unique, which might coherently indicate the molecular chirality behavior in the CDs system. This paves the way for exciting possibilities in their potential biomedical and optoelectronic applications.

中文翻译：

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用于定制碳点吸收光谱的官能团定位：密度泛函理论的见解

这项研究利用密度泛函理论 (DFT)，通过在碳点 (CD) 表面定位官能团（氨基和羰基）来调整碳点 (CD) 的吸收，提供了全面的理论研究。这项研究不仅揭示了控制碳点吸收特性的潜在物理机制，而且还为实现红移吸收的官能团的最佳定位提供了有价值的见解。对电子结构的详细分析提供了对系统 CD 所表现出的光学行为之间复杂关系的深刻理解。通过策略性地排列这些官能团，碳点的电圆二色性（ECD）光谱是独特的，这可能一致地表明碳点系统中的分子手性行为。这为其潜在的生物医学和光电应用中令人兴奋的可能性铺平了道路。