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Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Lamham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B.G., Chen, W., Wong, M.W., Andres, J.L., Head-Gordon, M., Replogle, E.S. and Pople, J.A., Gaussian 2004 (Inc., Wallingford CT).
has been cited by the following article:
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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.
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