Theoretical study for the preparation of sub-carbon nano tubes from the cyclic polymerization reaction of two molecules from corannulene, coronene and circulene aromatic compounds

Hasan R. Obayes, Ahmed A. Al-Amiery, Huda Dhia Jaffar, Ahmed Y. Musa, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen in this research to study the preparation of carbon tubes with diameters smaller fraction of nano-meter theoretically may achievable using the density function theory (DFT). The results showed that the shapes of stable molecules are; corannulene molecule is bowl-shaped, coronene molecule is planar, circulene molecule has a unique saddle-shaped structure. Upon to molecular dimarization a tubes for two of the molecules selected resulting a sub-nanotubes formation. The results showed that the tubes prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications.

Original languageEnglish
Pages (from-to)2453-2457
Number of pages5
JournalJournal of Computational and Theoretical Nanoscience
Volume10
Issue number10
DOIs
Publication statusPublished - Oct 2013

Fingerprint

aromatic compounds
Aromatic compounds
Polymerization
Nanotubes
Preparation
Carbon
polymerization
Molecules
tubes
preparation
carbon
Tube
molecules
Energy Gap
Polycyclic Aromatic Hydrocarbons
saddles
polycyclic aromatic hydrocarbons
Solar Cells
Saddle
Hydrocarbons

Keywords

  • Circulene
  • Corannulene
  • Coronene
  • DFT
  • Dimarization

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Science(all)
  • Computational Mathematics
  • Chemistry(all)

Cite this

Theoretical study for the preparation of sub-carbon nano tubes from the cyclic polymerization reaction of two molecules from corannulene, coronene and circulene aromatic compounds. / Obayes, Hasan R.; Al-Amiery, Ahmed A.; Jaffar, Huda Dhia; Musa, Ahmed Y.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar.

In: Journal of Computational and Theoretical Nanoscience, Vol. 10, No. 10, 10.2013, p. 2453-2457.

Research output: Contribution to journalArticle

Obayes, Hasan R. ; Al-Amiery, Ahmed A. ; Jaffar, Huda Dhia ; Musa, Ahmed Y. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar. / Theoretical study for the preparation of sub-carbon nano tubes from the cyclic polymerization reaction of two molecules from corannulene, coronene and circulene aromatic compounds. In: Journal of Computational and Theoretical Nanoscience. 2013 ; Vol. 10, No. 10. pp. 2453-2457.
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AU - Musa, Ahmed Y.

AU - Kadhum, Abdul Amir H.

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