Capturing the Labile Fullerene[50] as C50Cl10

State Key Laboratory for Physical Chemistry of Solid Surfaces and Department of Chemistry, Xiamen University, Xiamen, 361005, China.
Science (Impact Factor: 33.61). 05/2004; 304(5671):699. DOI: 10.1126/science.1095567
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Available from: Xin Lu, Sep 25, 2015
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    • "A desirable way to reduce the reactivity and increase the stability of small fullerenes was to saturate each double bond by hydrogenation [2]. Recently, it has been reported that small fullerenes could be synthesized by the methods of covalently bonded assembly derivation and hydrogen (or chlorine) termination [3] [4] [5] [6], which meant that small fullerenes can be stabilized and synthesized through an optimized strategy in experiment. "
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    ABSTRACT: C50Cl10 [S. Y. Xie et al., Science 304, 699 (2004)] has been synthesized in large quantities enabling the capture of 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 and replacing one Cl in C50Cl10 by one methoxy group lead to 100 nm blueshift and 90 nm redshift of the optical gap predicted for C50Cl10, respectively, suggesting C50 derivatives are suitable for tunable optical applications.
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