Song Xitong, Li Xiaoqi, Qi Jiayuan
College of Chemistry, Fuzhou University Fuzhou Fujian 350116 China
RSC Adv. 2018 Sep 21;8(57):32731-32739. doi: 10.1039/c8ra06514d. eCollection 2018 Sep 18.
X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra as well as the ground-state electronic/geometrical structures of C captured in experiment and the most controversial isomer C ( - and -symmetry, respectively) have been calculated at the density functional theory (DFT) level. After chlorination, significant changes were observed in the electronic structure and X-ray spectra. Both XPS and NEXAFS spectra showed strong isomer dependence. The results indicated that the "fingerprints" in the X-ray spectra afforded an effective way to identify the fullerene isomers mentioned above. Ultraviolet-visible (UV-Vis) absorption spectroscopy of CCl was also simulated at the time-dependent (TD) DFT level, and the simulated UV-Vis spectrum was in accordance with the experimental result. The results of this study can provide valuable information for further experimental and theoretical studies of new fullerenes and their derivatives through X-ray and ultraviolet spectroscopy. The study of newly synthesized fullerene isomers and their derivatives using X-ray and UV-Vis spectra offers valuable information for further experimental and theoretical exploration.
在密度泛函理论（DFT）水平上计算了X射线光电子能谱（XPS）和近边X射线吸收精细结构（NEXAFS）光谱，以及实验中捕获的C的基态电子/几何结构和最具争议的异构体C（分别为 - 和 - 对称性）。氯化后，电子结构和X射线光谱发生了显著变化。XPS和NEXAFS光谱均显示出强烈的异构体依赖性。结果表明，X射线光谱中的“指纹”为识别上述富勒烯异构体提供了一种有效方法。还在含时密度泛函理论（TD-DFT）水平上模拟了CCl的紫外可见（UV-Vis）吸收光谱，模拟的UV-Vis光谱与实验结果一致。本研究结果可为通过X射线和紫外光谱对新型富勒烯及其衍生物进行进一步的实验和理论研究提供有价值的信息。利用X射线和UV-Vis光谱对新合成的富勒烯异构体及其衍生物进行研究，为进一步的实验和理论探索提供了有价值的信息。
