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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. October 2004, Volume 3, Number 10, 651-661

Calculations of Electronic Absorption Spectra and Third-order Polarizabilities of Finite Open Single-wall Carbon Nanotubes of (4,2) with Different Lengths
Wen-Dan Cheng, Dong-Sheng Wu, Xiao-Dong Li, You-Zhao Lan, Ya-Jing Gong, Da-Gui Chen, and Yong-Chun Zhang
Internet Electron. J. Mol. Des. 2004, 3, 651-661

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Abstract:
The subjects of electronic absorption and dynamic third-order polarizability spectra of (4,2) carbon nanotubes are studied when the 1D system is made small and converged to tube length of about one nm size. Also the main contributions to optical nonlinearities of the studied system are explored. B3LYP formalism is carried out for the geometry optimization and time-dependent B3LYP is used to calculate electronic absorption spectra. With the combination of SOS method, the third-order polarizabilities are calculated. There is a larger gap, blue shift of absorption spectra, smaller third-order polarizabilities in tube axial direction, and smaller anisotropy of polarizability spectra in a shorter finite open (4,2) tubes. Electron transitions from the π bonding to π antibonding orbitals make a significant contribution to the low energy absorption spectrum and third-order polarizability for the (4,2) tubes. The largest third-order polarizability is in the direction of the polarized and basic light along with the tube axis, and these polarizabilities originate from the one-photon allowed excitation states.

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