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Chang, H., Lee, J.D., Lee, S.M. and Lee, Y.H. (2001) Adsorption of NH3 and NO2 Molecules on Carbon Nanotubes. Applied Physics Letters, 79, 3863.
http://dx.doi.org/10.1063/1.1424069

has been cited by the following article:

  • TITLE: Adsorption of CO, CO2, NO and NO2 on Carbon Boron Nitride Hetero Junction: DFT Study

    AUTHORS: A. A. El-Barbary, Kh. M. Eid, M. A. Kamel, H. O. Taha, G. H. Ismail

    KEYWORDS: CNT-BNNT Heterojunctions, DFT, Gas Sensors

    JOURNAL NAME: Journal of Surface Engineered Materials and Advanced Technology, Vol.5 No.4, July 16, 2015

    ABSTRACT: The adsorption of CO, CO2, NO and CO2 gas molecules on different diameters and chiralities of carbon nanotube-boron nitride nanotube (CNT-BNNT) heterojunctions is investigated, applying the density functional theory and using basis set 6 - 31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best CNT-BNNT heterojunctions for adsorbing the CO, NO, CO2 and NO2 gas molecules is (5,0) CNT-BNNT heterojunction through forming C-N bonds with adsorption energy of -0.26, -0.41 eV, -0.33 and -0.63 eV, respectively. Also, the adsorption of CO, NO, CO2 and NO2 gas molecules on (5,5) and (6,6) CNT-BNNT heterojunctions does not affect the electronic character of the CNT-BNNT heterojunctions, however the adsorption of NO and NO2 gas molecules on (5,0) and (9,0)CNT-BNNT heterojunctions in case of forming C-B bonds increases the band gaps to 1.21 eV and 1.52 eV, respectively. In addition, it is reported that the values of dipole moment for armchair (5,5) and (6,6) CNT-BNNT heterojunctions are not affected by gas adsorption. Also, for the zig-zag (5,0) and (9,0) CNT-BNNT heterojunctions, the values of dipole moment increase through forming C-N bonds and decrease through forming C-B bonds. In addition, it is reported that the highest dipole moment is obtained for (9,0) CNT-BNNT heterojunctions. Therefore, the zig-zag CNT-BNNT heterojunctions can be selected as good candidate for gas sensors.