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Electronic structures and spectroscopic regularities of phenylene-modified SWCNTs

  • Xinwei Huang EMAIL logo , Zhengyuan Tu , Zipeng Ma and Shi Wu
Published/Copyright: March 16, 2011
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Chemical Papers
From the journal Chemical Papers Volume 65 Issue 3

Abstract

The equilibrium geometries and electronic structures for a series of single-wall carbon nanotubes (SWCNTs) modified with phenylene were studied using the density functional theory (DFT) at the B3LYP/6-31G(d) level. Of the four configurations of the phenylene-modified SWCNTs, the v-configuration in which the bond is perpendicular to the main axis of the SWCNT is the most thermodynamically stable. The increase in radii of the modified SWCNTs generally leads to a decrease in the energy gaps. The first absorptions in the electronic spectra of the modified SWCNTs compared with those in the electronic spectra of pristine SWCNTs are basically red-shifted. The chemical shifts of bridged carbon atoms connected with phenylene in the v-configuration are shifted downfield relative to those of the pristine SWCNTs. The aromaticity of the rings in SWCNTs is improved owing to the addition of phenylene.

Keywords: modified SWCNTs; energy gap; red-shift; chemical shift; aromaticity

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Published Online: 2011-3-16
Published in Print: 2011-6-1

© 2011 Institute of Chemistry, Slovak Academy of Sciences

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https://doi.org/10.2478/s11696-011-0017-2
Keywords for this article
modified SWCNTs; energy gap; red-shift; chemical shift; aromaticity

Articles in the same Issue

  1. Steam-reforming of ethanol for hydrogen production
  2. Polymeric ionic liquid as a background electrolyte modifier enhancing the separation of inorganic anions by capillary electrophoresis
  3. Enantioselective extraction of terbutaline enantiomers with β-cyclodextrin derivatives as hydrophilic selectors
  4. Effective photocatalytic degradation of an azo dye over nanosized Ag/AgBr-modified TiO2 loaded on zeolite
  5. Photocatalytically-assisted electrochemical degradation of p-aminophenol in aqueous solutions using zeolite-supported TiO2 catalyst
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  11. Pd-catalysed conjugate addition of arylboronic acids to α,β-unsaturated ketones under microwave irradiation
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