First-principles study of the electronic properties and relative stabilities for the single- and double-walled "Zig-Zag" carbon nanotubes

I. V. Vorobyev, D. V. Rybkovskiy, A. V. Osadchy, E. D. Obraztsova

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

In this paper we represent the results of ab initio computer modeling of electronic dispersion curves for the single- and double-walled "zig-zag" carbon nanotubes. The density functional theory with a pseudopotential method has been used for calculations. The differences in electronic structure for single- and double-walled nanotubes were analyzed and the dispersion curve splitting for doublewalled tubes has been confirmed. It could be explained by the formation of new electronic states due a complication of the double-walled nanotube's geometry. Also we have investigated the relative stabilities of our carbon nanotubes and found that a stability of thin nanotubes is increased while their diameter is increased and decreased with the number of atoms in the unit cell. So, the singlewalled tubes are more stable than the double-walled ones and are less stable than a bulk graphite. All our results are in good agreement with the previously published theoretical and experimental data.

Original languageEnglish
Pages (from-to)73-76
Number of pages4
JournalJournal of Nanoelectronics and Optoelectronics
Volume7
Issue number1
DOIs
Publication statusPublished - 2012
Externally publishedYes

Keywords

  • Band Structures
  • Density Functional Theory
  • Density of States
  • Double-Walled Carbon Nanotubes
  • Relative Stabilities
  • Single-Walled
  • Wave Function Distribution

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