DFT studies of low concentration substitutional doping of transition-metals on single-walled carbon nanotube surface

Matete G. Mashapa, Suprakas Sinha Ray

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Using first principles-density functional theory, a theoretical study of the electronic properties of (5,5) armchair single-walled carbon nanotube doped with transitions metals (Fe, Co and Ni) is presented. The generalized gradient approximation was used for the exchange-correlation potentials. The energy cut-off of 500 eV was adopted in the study. The main features of electronic band structure and density of states are shown. A systematic comparison of the density of states as well as band structures of pure and doped SWCNT is made. The contribution of the different bands was analyzed from the total and partial density of states curves. These metals are used as catalysts during synthesis of single-walled carbon nanotubes and hence, the choice we have made. Where data is available, the results are compared with previous calculations and with experimental measurements.

Original languageEnglish
Pages (from-to)8180-8184
Number of pages5
JournalJournal of Nanoscience and Nanotechnology
Volume10
Issue number12
DOIs
Publication statusPublished - Dec 2010
Externally publishedYes

Keywords

  • Density functional theory
  • Electrical conductivity
  • Single-walled carbon nanotubes
  • Transition metal doping

ASJC Scopus subject areas

  • Bioengineering
  • General Chemistry
  • Biomedical Engineering
  • General Materials Science
  • Condensed Matter Physics

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