Optical Excitation and Absorption Spectra of C50Cl10

Published

August 1, 2004

Author(s)

Rui-Hua Xie, Garnett W. Bryant, 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

Xie, R. , Bryant, G. , Cheung, J. , Smith, V. and Zhao, J. (2004), Optical Excitation and Absorption Spectra of C₅₀Cl₁₀, Journal of Chemical Physics (Accessed October 10, 2025)