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Electronic structure of the chlorinated fullerene C 60 Cl 30 studied by quantum chemical modeling of X‐ray absorption spectra
Author(s) -
Fedoseeva Yu. V.,
Bulusheva L. G.,
Okotrub A. V.,
Asanov I. P.,
Troyanov S. I.,
Vyalikh D. V.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22777
Subject(s) - xanes , x ray photoelectron spectroscopy , excited state , chemistry , fullerene , absorption spectroscopy , ground state , spectral line , electronic structure , absorption (acoustics) , spectroscopy , atomic physics , carbon fibers , ion , quantum chemistry , molecule , analytical chemistry (journal) , materials science , computational chemistry , physics , nuclear magnetic resonance , organic chemistry , astronomy , quantum mechanics , composite number , composite material , supramolecular chemistry
Electronic structure of the chlorinated fullerene D 3d ‐C 60 Cl 30 has been studied using X‐ray photoelectron spectroscopy (XPS), X‐ray absorption near‐edge spectroscopy (XANES), and quantum chemical B3LYP calculations. The calculated shift of the core C 1s lines corresponding to the chlorinated carbon atoms and bare carbon atoms was shown to well agree with the experimental value obtained from the XPS data. This shift was taken into account in the construction of the theoretical XANES spectra near the C K‐edge of the molecule. Ground‐state calculation of D 3d ‐C 60 Cl 30 and calculations of C 59 NCl 30 +and C 60 Cl 29 Ar + ions simulating the excited states of the chlorinated fullerene ( Z + 1 approximation) were used for modeling of C K‐edge and Cl L‐edge XANES data. A satisfactory agreement between experiment and theory was obtained in the case of Z + 1 approximation. Distinctions between the structure of the lowest unoccupied levels in the ground state and the C 1s excited state of D 3d ‐C 60 Cl 30 have been revealed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011