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2010 | 8 | 3 | 587-593
Article title

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

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Abstracts
EN
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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Publisher

Journal
Year
Volume
8
Issue
3
Pages
587-593
Physical description
Dates
published
1 - 6 - 2010
online
25 - 4 - 2010
Contributors
author
author
  • Department of Materials Science and Engineering, Zhejiang University, 310027, Hangzhou, China
author
  • Department of Chemistry, Zhejiang University, 310027, Hangzhou, China
author
  • Department of Chemistry, Zhejiang University, 310027, Hangzhou, China, wushi@zju.edu.cn
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0018-y
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