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Optical Excitation and Absorption Spectra of C50Cl10



Rui-Hua Xie, Garnett W. Bryant, J Cheung, V H. Smith, J Zhao


Recent experiment has synthesized C50Cl10 [S.Y. Xie et al., Science 304, 699 (2004)] in a large quantity capturing the labile fullerene C50. In this Communication, we report ab initio calculations on the optical excitation and absorption spectra of C50Cl10. We successfully explain and assign the measured UV-visible absorption spectrum of C50Cl10. The first singlet excitation for C50Cl10 is optically forbidden, and its optical absorption gap is redshifted by 0.6 eV (110 nm) relative to that of C60. We demonstrate that passivating C50 with 10 hydrogen atoms leads to a large blueshift (100 nm) of the optical gap predicted for C50Cl10. This suggests C50 derivatives tunable optical applications.
Journal of Chemical Physics


nanotechnology, optics, quantum dots, quantum technology, quantum wires


Xie, R. , Bryant, G. , Cheung, J. , Smith, V. and Zhao, J. (2004), Optical Excitation and Absorption Spectra of C<sub>50</sub>Cl<sub>10</sub>, Journal of Chemical Physics (Accessed April 18, 2024)
Created August 1, 2004, Updated February 17, 2017