Theoretical investigation of relationship between quantum chemical descriptors-topological indices-energy and electric moments of zig-zag polyhex carbon nanotubes TUHC6 [2p,q] with various circumference [2p] and fixed lengths

Mohammad Goodarzi, Esmat Mohammadinasab

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

In this research we calculated different property of zig-zag polyhex carbon nanotubes TUHC6 [2p,q] with various circumferences [2p] and fixed lengths [q]. Density functional theory (DFT) calculations were performed to calculate energy and electronic properties-which were performed based on the Becke's 3-parameter formulation with the Lee-Yang-Parr functional(B3LYP) DFT method and 3-21G standard basis sets using the Gaussian 98 package of program. For the first time we investigated the relationship between different property of zig-zag polyhex carbon nanotubes TUHC6[2p,q]. The relationship between some of the topological indices such asWiener, Padmakar-Ivan and Szeged in contrast to the electric moments and energy (kJmol1) and quantum chemical descriptors such as HOMO-LUMO-the most positive net atomic charges and the most negative net atomic charges of some zig-zag polyhex carbon nanotubes TUHC6[2p,q] with various circumference [2p] and fixed length [q] are presented. We found that topological indices have strong correlations with physical properties of these types of nanostructures.

Original languageEnglish (US)
Pages (from-to)102-112
Number of pages11
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume21
Issue number2
DOIs
Publication statusPublished - Jan 1 2013

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Keywords

  • Nanotubes-topological indices-electric moment-DFT method

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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