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 May 31, 2023)
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Optical Excitation and Absorption Spectra of C50Cl10
Published
Author(s)
, , J Cheung, V H. Smith, J Zhao
Abstract
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.Citation
Journal of Chemical Physics
Volume
121
Issue
No.7
Pub Type
Journals
Keywords
nanotechnology, optics, quantum dots, quantum technology, quantum wires
Citation
Created August 1, 2004, Updated February 17, 2017