A Comparative Study on In/Ga Doping Effects of Adsorption NH3 on Surface Electrostatic Potential of (6,0) Boron-nitride Nanotube: A DFT Investigation

A. Kazemi Babaheydari*and Kh.Tavakoli Hafshajani

Department of Chemistry, Islamic Azad University, Shahrekord Branch, Shahrekord, Iran.

Corresponding author E-mail: Kazemibali@gmail.com

DOI : http://dx.doi.org/10.13005/ojc/300258

ABSTRACT:

Investigations on gas adsorption in nanostructures are important for potential applications such as full cell, gas sensor, hydrogen storage, etc.we examine the possibility of Ga/In doped on BN nanotubes as a potential gas sensors for NH3 detection by first-principal calculations based on density functional theory(DFT). The parameters investigated in this paper involve; binding energies, DOS, Mep, quantum-chemical molecular descriptors were calculated.It is found that NH3 molecules can be absorbed to Ga, In, B atoms on the wall of Ga/In /BNNTs with binding energies as high as -5762.276 ev. By comparison to nitrogen absorption on BNTs, we infer that molecular NH3 adsorbed on InNNTs can induce significant change in the conductivity of GaNNTs. In view of the high portion of the reactive area, Ga/InNNTs can be potential efficient gas sensors for NH3 detection.

KEYWORDS:

Adsorption; Ga/In doped; Boron-nitride nanotube; Sensors; DFT

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Copy the following to cite this article: Babaheydari A. K, Hafshajani K. T. A Comparative Study on In/Ga Doping Effects of Adsorption NH3 on Surface Electrostatic Potential of (6,0) Boron-nitride Nanotube: A DFT Investigation. Orient J Chem 2014;30(2).

Copy the following to cite this URL: Babaheydari A. K, Hafshajani K. T. A Comparative Study on In/Ga Doping Effects of Adsorption NH3 on Surface Electrostatic Potential of (6,0) Boron-nitride Nanotube: A DFT Investigation. Orient J Chem 2014;30(2). Available from: http://www.orientjchem.org/?p=27063