Electronic structure of the chlorinated fullerene C.

Electronic structure of the chlorinated fullerene D-CCl 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-CCl and calculations of CNCl and CClAr 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-CCl have been revealed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]