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Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

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Central European Journal of Chemistry

Abstract

The equilibrium geometries and electronic structures of a series of SWCNTs doped with a silicon atom were studied by using density function theory (DFT). The most stable doping site of silicon predicted at B3LYP/6-31G(d,p) level was located near the boundary of the SWCNTs. The energy gaps of (3,3) C48, (3,3) C60 and (3,3) C72 were respectively decreased by 0.43, 0.25 and 0.14 eV after doping. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra of the doped SWCNTs were computed using the INDO/CIS method. The first UV absorption at 973.9 nm of (5,5)-Si(L) (C59Si) compared with that at 937.5 nm of (5,5) (C60) was red-shifted. The 13C NMR spectra and nuclear independent chemical shifts (NICS) of the doped SWCNTs were investigated at B3LYP/6-31G(d) level. The chemical shift at 119.4 of the carbon atom bonded with the silicon atom in (3,3)-Si(L) (C59Si) in comparison with that at 144.1 of the same carbon atom in (3,3) (C60) moved upfield. The tendency of the aromaticity (NICS = −0.1) for (3,3)-Si(H) (C47Si) with respect to that of the anti-aromaticity (NICS = 6.0) for (3,3) (C48) was predicted.

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Authors and Affiliations

  1. Department of Chemistry, Zhejiang University, 310027, Hangzhou, China

    Peng Gao, Zhangqin Ni & Qiwen Teng

  2. Department of Materials Science and Engineering, Zhejiang University, 310027, Hangzhou, China

    Peng Gao & Yingying Yu

Authors
  1. Peng Gao
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  2. Yingying Yu
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  3. Zhangqin Ni
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  4. Qiwen Teng
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Correspondence to Qiwen Teng.

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Gao, P., Yu, Y., Ni, Z. et al. Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs. cent.eur.j.chem. 8, 587–593 (2010). https://doi.org/10.2478/s11532-010-0018-y

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  • DOI: https://doi.org/10.2478/s11532-010-0018-y

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