Home            Contact us            FAQs
    
      Journal Home      |      Aim & Scope     |     Author(s) Information      |      Editorial Board      |      MSP Download Statistics

     Research Journal of Applied Sciences, Engineering and Technology

    Abstract
2013(Vol.5, Issue:06)
Article Information:

A DFT Computation for Comparison of NQR of O2, N2 and CO over the Surface of Single-Walled Carbon Nanotubes

A.S. Ghasemi
Corresponding Author:  A.S. Ghasemi 
Submitted: May 16, 2012
Accepted: July 23, 2012
Published: February 21, 2013
Abstract:
In this study we assumed Single-Walled Carbon Nano Tubes (SWCNTs) as ideal candidates for various applications of gas sensors due to their amazing physical adsorption properties. The adsorption behavior of selected nitrogen, oxygen and CO molecules on the surface of the Single-Walled Carbon Nano Tubes (SWCNTs) was studied by the Density Functional Theory (DFT) (B3LYP/6-311G*) using the Gaussian 98 software. We studied the Nuclear Quadrupole Resonance (NQR) of the armchair (4, 4) SWCNTs with the optimal diameter of 5.6 Å and the length of 9.8 Å. For the first time, DFT calculations were performed to calculate oxygen and nitrogen the interaction of quadrupole moment with Electric Field Gradient (EFG) in NQR in the representative considered model of the (N2-CNTs), (O2-CNTs) and (CO-CNTs). The evaluated NQR parameters reveal that the EFG tensors of Oxygen-17, Nitrogen-14 and Carbon-13 are influenced and show particular trends from gas molecules in the SWCNTs due to the contribution of N-N, O-O and C-O gas molecules of SWCNTs.

Key words:  DFT, electric field gradient, Gaussian 98, NQR, N2-CNT, O2-CNTs, CO-CNTs, SWCNTs
Abstract PDF HTML
Cite this Reference:
A.S. Ghasemi, . A DFT Computation for Comparison of NQR of O2, N2 and CO over the Surface of Single-Walled Carbon Nanotubes . Research Journal of Applied Sciences, Engineering and Technology, (06): 1892-1898.
ISSN (Online):  2040-7467
ISSN (Print):   2040-7459
Submit Manuscript
   Information
   Sales & Services
Home   |  Contact us   |  About us   |  Privacy Policy
Copyright © 2024. MAXWELL Scientific Publication Corp., All rights reserved