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Issue 22, 2017, Issue in Progress
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Oxidized single-walled carbon nanotubes and nanocones: a DFT study

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Abstract

Carbon nanotubes and nanocones functionalized with polar organic groups can be better dispersed in polar biological fluids, such as the blood stream and, thus, have been considered as promising drug carrier agents. To explore drug-carrying ability and other properties for practical use, molecular modeling can aid the experimental studies by providing the structure and electronic properties of interest for idealized molecular systems. Herein, density functional theory (DFT) was used to investigate molecular features of oxidized carbon nanotube and nanocone models. We evaluated the role of the size of vacancies formed due to the oxidation in the stability of the nanostructures. Raman and IR spectra were collected and assigned for the preferred oxidized models.

Graphical abstract: Oxidized single-walled carbon nanotubes and nanocones: a DFT study

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Publication details

The article was received on 08 Jan 2017, accepted on 18 Feb 2017 and first published on 27 Feb 2017


Article type: Paper
DOI: 10.1039/C7RA00301C
RSC Adv., 2017,7, 13212-13222
  • Open access: Creative Commons BY-NC license
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    Oxidized single-walled carbon nanotubes and nanocones: a DFT study

    L. A. De Souza, A. M. Da Silva, H. F. Dos Santos and W. B. De Almeida, RSC Adv., 2017, 7, 13212
    DOI: 10.1039/C7RA00301C

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