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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. (2004) Gaussian Inc., Wallingford.
has been cited by the following article:
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TITLE:
Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices
AUTHORS:
Ahlam A. El-Barbary, Mohamed A. Kamel, Khaled M. Eid, Hayam O. Taha, Mohamed M. Hassan
KEYWORDS:
Band Gaps, Carbon Heterojunctions, DFT, Mono-Vacancy Defects, Boron Doping
JOURNAL NAME:
Graphene,
Vol.4 No.4,
September
9,
2015
ABSTRACT: We present a detailed theoretical study of the behavior of mono-vacancy and B-doped defects in
carbon heterojunction nanodevices. We have introduced a complete set of formation energy and
surface reactivity calculations, considering a range of different diameters and chiralities of combined
carbon nanotubes. We have investigated three distinct combinations of carbon heterojunctions
using density functional theory (DFT) and applying B3LYP/3-21g: armchair-armchair herteojunctions,
zigzag-zigzag heterojunctions, and zigzag-armchair heterojunctions. We have shown
for first time a detailed study of formation energy of mono-vacancy and B-doped defects of carbon
heterojunction nanodevices. Our calculations show that the highest surface reactivity is found for
the B-doped zigzag-armchair heterojunctions and it is easier to remove the carbon atom from the
network of heterojunction armchair-armchair CNTs than the heterojunction zigzag-armchair and
zigzag-zigzag CNTs.
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