SciELO - Scientific Electronic Library Online

vol.72Structural and Morphological Behaviour and Study of the Colorimetric and Reflective Properties of Commercial Inorganic PigmentsSpeciation Study of L-ascorbic Acid and its Chelated Cu(II) & Ni(II) Complexes: an Experimental and Theoretical Model of Complex Formation author indexsubject indexarticles search
Home Pagealphabetic serial listing  

Services on Demand



Related links

  • On index processCited by Google
  • On index processSimilars in Google


South African Journal of Chemistry

On-line version ISSN 1996-840X
Print version ISSN 0379-4350


RASTANI, Siroos  and  MOSTAANZADEH, Hossein. Control of Electric Dipole Moment using Deformation induced by Functionalization of (5, 0) Zigzag Carbon Nanotubes as Gigahertz Oscillators. S.Afr.j.chem. (Online) [online]. 2019, vol.72, pp.222-228. ISSN 1996-840X.

Electric dipole moment (EDM) required for the relative motion of carbon nanotube (CNT) walls in nanoelectromechanical systems (NEMS) such as actuators and oscillators is studied by functionalization. Pristine (5,0) zigzag carbon nanotube with little inherent electric dipole moment (ì) were deformed by adding three -OH functional groups to its end rims. The properties of eight yielded isomers are studied. The Gibbs free energy calculations demonstrate that the eight structures are more stable than pristine CNT. The induced deformation resulted in charge imbalances which developed large electric dipole moments for each case. The values of dipole moments produced for all cases are calculated. The bandgap energy, conductivity, density of state (DOS) and IR spectra of these structures are also computed and analyzed. The study revealed that the location of the -OH positioning (site selectivity) which gives rise to different degrees of deformation has a significant impact on all of the above parameters, especially the magnitude and direction of the electric dipole moment. The functionalization produced large ì of about 6.9 D for 60 carbon atoms nanotube which is higher than in the previous study. Applying an external electric field to the isomers causes the CNTs with large dipole moments to either get attracted or repelled and hence physical movement or oscillation of the nanotube occurs. The frequency of this oscillation is in gigahertz scale.

Keywords : Gigahertz oscillator; electric dipole moment; deformation; carbon nanotube; hydroxyl functionalization; site selectivity.

        · text in English     · English ( pdf )


Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License