Song Xiu-Neng, Wang Guang-Wei, Ma Yong, Jiang Shou-Zhen, Yue Wei-Wei, Wang Chuan-Kui, Luo Yi
School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.
Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , S-106 91 Stockholm, Sweden.
J Phys Chem A. 2016 Dec 22;120(50):9932-9940. doi: 10.1021/acs.jpca.6b09805. Epub 2016 Dec 12.
C 1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra for three C fullerene isomers and related chlorinated species have been calculated by density functional theory (DFT) method. The XPS spectra show isomer dependence for the three pristine C isomers but not for the chlorinated species. The NEXAFS spectra exhibit strong dependence on the structures of all the investigated molecules and thus can be well employed to identify the three C fullerene isomers and related chlorinated species. Both XPS and NEXAFS spectra of the chlorinated species present significant variations compared with the pristine fullerenes. The spectral components for carbon atoms of different local environments have been explored as well. The spectra for the carbon atoms connecting to chlorine atoms exhibit a significant blue shift compared to the others.
采用密度泛函理论（DFT）方法计算了三种碳富勒烯异构体及相关氯化物种的C 1s X射线光电子能谱（XPS）和近边X射线吸收精细结构（NEXAFS）光谱。XPS光谱显示三种原始碳异构体存在异构体依赖性，但氯化物种不存在。NEXAFS光谱对所有研究分子的结构表现出强烈依赖性，因此可很好地用于识别三种碳富勒烯异构体及相关氯化物种。与原始富勒烯相比，氯化物种的XPS和NEXAFS光谱均呈现出显著变化。还探索了不同局部环境中碳原子的光谱成分。与其他碳原子相比，与氯原子相连的碳原子的光谱表现出明显的蓝移。
