Nuclear Techniques ›› 2016, Vol. 39 ›› Issue (5): 50501-050501.doi: 10.11889/j.0253-3219.2016.hjs.39.050501


DFT calculations on the adsorption of small gas molecules onto C-doped boron nitride nanotubes

GENG Jiguo1,2, WANG Kuan1   

  1. 1. Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China;
    2. School of Physics and Electronic Engineering, Taishan University, Tai'an 271021, China
  • Received:2016-02-22 Revised:2016-03-19 Online:2016-05-10 Published:2016-05-12
  • Supported by:

    Supported by National Natural Science Foundation of China(No.61204051)


Background: Chemical sensors that work as electronic noses have attracted extensive attention, yet research about sensor application of C-doped boron nitride nanotubes is still rare. Purpose: In order to realize the gas sensing properties of boron nitride nanotubes(BNNTs) and C-doped BNNTs for some small gas molecules, such as NO2, O2 and F2, we calculated the adsorption property of those gas molecules. Methods: The gas sensing properties of C-doped BNNTs for some small gas molecules have been investigated by using the density functional theory. Results: The interaction distance between gas molecule and BNNT and adsorption energy of gas molecule on the BNNTs and the C-doped BNNTs are obtained by density functional theory(DFT) calculation. We also calculated the electron densities of states for an O2 molecule or a NO2 molecule or a F2 molecule to adsorb on the different positions of C-doped BNNTs. Conclusion: The calculated results show that BNNTs present high sensitivity to the gaseous NO2, O2 and F2 molecules. The chemical reactivity of BNNTs has been changed by carbon molecules, and C-doped BNNTs can improve the interaction between the gas molecules and the BNNTs.

Key words: C-doped boron nitride nanotubes, Adsorption, Gas molecules, Density functional theory

CLC Number: 

  • TL11