Theoretical Isomer Identification of Three C56 Fullerenes and Their Chlorinated Derivatives by XPS and NEXAFS Spectra
Source abstract
Abstract
The C 1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy for three C 56 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 C 56 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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Fullerene Chemistry and Applications · Advanced Chemical Physics Studies · Carbon Nanotubes in Composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
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
Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, People’s Republic of China
Funding
Ministry of Education of the People's Republic of China · China Postdoctoral Science Foundation · National Natural Science Foundation of China · Promotive Research Fund for Young and Middle-aged Scientisits of Shandong Province · Natural Science Foundation of Shandong Province · Department of Education of Shandong Province
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