Theoretical Isomer Identification of Three C56 Fullerenes and Their Chlorinated Derivatives by XPS and NEXAFS Spectra

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• 作者：Guang-Wei Wang ; Yong Ma ; Xiu-Neng Song ; Shou-Zhen Jiang ; Wei-Wei Yue ; Chuan-Kui Wang ; Yi Luo
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：June 30, 2016
• 年：2016
• 卷：120
• 期：25
• 页码：13779-13786
• 全文大小：526K
• 年卷期：0
• ISSN：1932-7455

文摘

The C 1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy for three C₅₆ fullerene isomers and their chlorinated derivatives have been theoretically simulated by means of density functional theory (DFT). Compared with XPS, the NEXAFS spectra present remarkable dependence on the structures of all the studied molecules and thus can be used to identify the three C₅₆ isomers and chlorinated species. The spectra of the chlorinated species present significant variations compared with the pristine fullerenes. The spectral components of carbon atoms of different local environment have been investigated as well. The spectra of carbons saturated by chlorine atoms exhibit a shift toward higher energies compared with the others.