2012
DOI: 10.1016/j.cplett.2012.05.015
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Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states

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Cited by 23 publications
(31 citation statements)
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“…In contrast, the incorporation of heptagon may release the strain of carbon skeleton, resulting in the higher ionization energy. All of the above results are well consist with the previous theoretical conclusions of C 54 , 36 C 60 , 34 C 72 , 35 C 74 , 37 and C 78 . 38 …”
Section: Resultssupporting
confidence: 92%
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“…In contrast, the incorporation of heptagon may release the strain of carbon skeleton, resulting in the higher ionization energy. All of the above results are well consist with the previous theoretical conclusions of C 54 , 36 C 60 , 34 C 72 , 35 C 74 , 37 and C 78 . 38 …”
Section: Resultssupporting
confidence: 92%
“… 75,76 Such observation again confirms the effective changes in the geometrical and electronic structures of the C 58 backbone after fluorination. Compared with the previous studies of C 54 , 36 C 60 , 34 C 72 , 35 C 74 , 37 C 78 , 38 and their chlorinated derivatives, the fluorides still have an obvious blue shift after fluorination. It is worth mentioning that the blue shift after fluorination is 0.2 eV more than that produced by chlorination.…”
Section: Resultscontrasting
confidence: 74%
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“…Besides, the highest peak 8 b in the spectrum of each isomer is intensively generated by carbon atoms at the pyracylene and corannulene sites. The exploration about the spectral compositions for the XPS spectra visually reflects the dependence of C1s IP's on the local environment around the carbon atoms, and the above results agree with the previous studies for fullerenes such as C 34 , 31 I h -symmetry-breaking C 60 isomers,35 C 78 23 and C 82 . presents the calculated C1s XPS spectra of the three chlorinated C 56 derivatives and the decomposition of the total spectra according to the classification of carbon atoms based on their local environment.…”
supporting
confidence: 90%
“…In particular, the X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy were intensively employed in previous researches to identify fullerene isomers and their derivatives, such as C 34 , 31 C 48 N 12 , 32 C 58 N 2 , 33 C 76 , 24 C 78 , 23 C 82 , 34 two I h -symmetry-breaking C 60 isomers and their chlorinated species. 35 XPS provides the information of core orbitals, corresponding to the ionization of core electrons; while NEXAFS spectroscopy mainly describes the feature of unoccupied orbitals, which represents the electron excitation from core orbitals to virtual orbitals. Herein, we 3 present a systematic and comparative theoretical study on the carbon K -shell (1s) XPS and NEXAFS spectroscopy of the three experimentally captured isomers of C 56 and their chlorinated derivatives, namely C 2v -#913 C 56 , C s -#864 C 56 , D 2 -#916 C 56 , #913 C 56 Cl 10 , #864 C 56 Cl 12 , and #916 C 56 Cl 12 , using gradient-corrected density functional theory (DFT).…”
Section: Introductionmentioning
confidence: 99%