Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 31100
Density Functional Calculations of N-14 andB-11 NQR Parameters in the H-capped (5, 5)Single-Wall BN Nanotube

Authors: Ahmad Seif, Karim Zare, Asadallah Boshra, Mehran Aghaie


Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were carried out on the geometrically optimized model. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the model can be divided into seven layers of nuclei with an equivalent electrostatic environment where those nuclei at the ends of tubes have a very strong electrostatic environment compared to the other nuclei along the length of tubes. The calculations were performed via Gaussian 98 package of program.

Keywords: Density Functional Theory, Armchair Nanotube, Nuclear Quadrupole Resonance

Digital Object Identifier (DOI):

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1515


[1] S. Iijima. Nature. 354 (1991) 56.
[2] N.G.Chopra, R.J.Luyken, K.Cherrey, V.H. Crespi, M.L.Cohen, S.G.Louie and A. Zetel. Science. 296 (1995) 966.
[3] H.Nakamura and Y.Matsui. J.Am.Chem.Soc. 117 (1995) 2651.
[4] L .Pu, X.Bao, J.Zou, and D.Feng. Angew.Chem. Int.Ed, 40 (2001)1490.
[5] P.J.F. Harris. Carbon Nanotubes and Related Structure, Cambridg University Press, Cambridge. 1999.
[6] L.W.Yin, Y.Bando, Y.C .Zhu, D.Golberg, and M.S .Li. Adv.Mater. 16 (2004) 929.
[7] Q .Wu, Z .Hu, X .Chen, H .Xu, and Y .Chen. J.Am.Chem.Soc. 125 (2003) 10176.
[8] X. Chen, J. Ma, Z. Hu, Q. Wu and Y. Chen. J. Am. Chem. Soc. 127 (2005)17144.
[9] Z .Zhou, J.J Zhao, Y.S .Chen, Pv. R.Schleyer, and Z.F .Chen. Nanotechnology. 18 (2007) 424023.
[10] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. MillamA. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. TomasiV. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. CuiK. Morokuma, D. K. Malick, A. D. Rabuck, K. RaghavachariJ. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. LiuA. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. MartinD. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C.Gonzalez,M. Challacombe, P. M. W. Gill, B. Jhnson, W. ChenM. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople , Gaussian, Inc., Pittsburgh PA, 1998.
[11] A.D. Becke. J. Chem. Phys. 98 (1993) 5648.
[12] P. Pyykkö, Mol. Phys. 99 (2001) 1617.