Structural Study of Boron - Nitride Nanotube with Magnetic Resonance (NMR) Parameters Calculation via Density Functional Theory Method (DFT)
A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.
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(6348):56-8.
[2] Tang ZK, Zhang LY, Wang N. Superconductivity in 4 A0 singlewalled
carbon nanotubes. Science 2001;292(5526):2462-5.
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based on a single carbon nanotube. Nature 1998;393(6680):49-52.
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Science 1998;280(5370):1744-6.
[5] Pradhan BK, Kyotani T, Tomita A. Nickel nanowires of 4 nm diameter
in the cavity of carbon nanotubes. Chem Commun 1999; 14:1317-8.
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nanotubes synthesized by CVD. Chem Phys Lett 2003;368(3-4): 299-
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and electronic properties of Y-junctions in CNTs and Ndoped CNTs
obtained by the pyrolysis of organometallic precursors. Chem Phys Lett
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melamine route to nitrogen-doped conical hollow and bamboo-like
carbon nanotubes. Diam Relat Mater 2006;15(1):164-70.
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I. Bello, S.T. Lee, H.D. Gu, K.M. Leung, G.W. Zhou, Z.F. Dong, Z.
Zhang, Appl. Phys. Lett. 72 (1998) 1966.
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B 53 (1996) 4023.
[18] P. Zhang, W.H. Crespi, Phys. Rev. B 62 (2000) 11050.
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Phys. Lett. 299 (1999) 359.
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Carbon 38 (2000) 1681.
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B 65 (2002) 041406.
[26] T. Dumitrica, H.F. Bettinger, G.E. Scuseria, B.I. Yakobson, Phys. Rev.
B 68 (2003) 085412.
[27] T.M. Schmidt, R.J. Baierle, P. Piquini, A. Fazzio, Phys. Rev. B 67
(2003) 113407.
[28] R. Krishnan, J. S. Binkley, R. Seeger, and J.A. Pople, J. Chem. Phys. 72,
650 (1980).
[29] T.Clark, J. Chandrasekhar, and P.R. v. Schleyer, J. Comp. Chem. 4, 294
(1983).
[30] M. Schindler and W. Kutzelnigg, J. Am. Chem. Soc.105, 1360 (1983).
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115, 7833 (1993).
[1] Iijima S. Helical microtubules of graphitic carbon. Nature 1991;354
(6348):56-8.
[2] Tang ZK, Zhang LY, Wang N. Superconductivity in 4 A0 singlewalled
carbon nanotubes. Science 2001;292(5526):2462-5.
[3] Tans SJ, Verschueren ARM, Dekker C. Room-temperature transistor
based on a single carbon nanotube. Nature 1998;393(6680):49-52.
[4] Frank S, Poncharal P, Wang ZL. Carbon nanotube quantum resistors.
Science 1998;280(5370):1744-6.
[5] Pradhan BK, Kyotani T, Tomita A. Nickel nanowires of 4 nm diameter
in the cavity of carbon nanotubes. Chem Commun 1999; 14:1317-8.
[6] Ajayan PM. Nanotubes from carbon. Chem Rev 1999;99:1787-99.
[7] Li WZ, Wen JG, Sennett M, Ren ZF. Clean double-walled carbon
nanotubes synthesized by CVD. Chem Phys Lett 2003;368(3-4): 299-
306.
[8] Deepak FL, John NS, Govindaraj A, Kulkarni GU, Rao CNR. Nature
and electronic properties of Y-junctions in CNTs and Ndoped CNTs
obtained by the pyrolysis of organometallic precursors. Chem Phys Lett
2005;411(4-6):468-73.
[9] Wu XC, Tao YR, Lu YN, Dong L, Hu Z. High-pressure pyrolysis of
melamine route to nitrogen-doped conical hollow and bamboo-like
carbon nanotubes. Diam Relat Mater 2006;15(1):164-70.
[10] A. Rubio, J.L. Corkill, M.L. Cohen, Phys. Rev. B 49 (1994) 5081.
[11] X. Blase', A.G. Rubio, S. Louie, M.L. Cohen, Eruophys. Lett. 28 (1994)
335.
[12] N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G.
Louie, A. Zettl, Science 269 (1995) 966.
[13] (a) T. Hirano, T. Oku, K. Sugannuma, Diamond Relat. Mater. 9 (2000)
625; (b) M. Kuno, T. Oku, K. Sugannuma, Diamond Relat. Mater. 10
(2001) 1231.
[14] (a) O.R. Lourie, C.R. Jones, B.M. Bartlett, P.C. Gibbons, R.S. Ruoff,
W.E. Buhro, Chem. Mater. 12 (2000) 1808; (b) R. Ma, Y. Bando, T.
Sato, Chem. Phys. Lett. 337 (2001) 61.
[15] (a) W. Han, Y. Bando, K. Kurashima, T. Sato, Appl. Phys. Lett. 73
(1998) 3085; (b) D. Golberg, Y. Bando, W. Han, K. Kurashima, T. Sato,
Chem. Phys. Lett. 308 (1999) 337; (c) D. Golberg, Y. Bando, K.
Kurashima, T. Sato, Chem. Phys. Lett. 323 (2000) 185.
[16] (a) D. Golberg, Y. Bando, M. Eremets, K. Takemura, K. Kurashima, H.
Yusa, Appl. Phys. Lett. 69 (1996) 2045; (b) D.P. Yu, X.S. Sun, C.S. Lee,
I. Bello, S.T. Lee, H.D. Gu, K.M. Leung, G.W. Zhou, Z.F. Dong, Z.
Zhang, Appl. Phys. Lett. 72 (1998) 1966.
[17] A. Rubio, Y. Miyamoto, X. Blase' , M.L. Cohen, S.G. Louie, Phys. Rev.
B 53 (1996) 4023.
[18] P. Zhang, W.H. Crespi, Phys. Rev. B 62 (2000) 11050.
[19] P.W. Fowler, K.M. Rogers, G. Seifert, M. Terrones, H. Terrones, Chem.
Phys. Lett. 299 (1999) 359.
[20] K.M. Rogers, P.W. Fowler, G. Seifert, Chem. Phys. Lett. 332 (2000) 45.
[21] S- . Erkoc- , J. Mol. Struct. (Theochem) 542 (2001) 89.
[22] Y.H. Kim, K.J. Chang, S.G. Louie, Phys. Rev. B 63 (2001) 205408.
[23] Y.H. Kim, H.S. Sim, K.J. Chang, Curr. Appl. Phys. 1 (2001) 39.
[24] L. Vaccarini, C. Goze, L. Henrard, E. Hernandez, P. Bernier, A. Rubio,
Carbon 38 (2000) 1681.
[25] H.F. Bettinger, T. Dumitrica, G.E. Scuseria, B.I. Yakobson, Phys. Rev.
B 65 (2002) 041406.
[26] T. Dumitrica, H.F. Bettinger, G.E. Scuseria, B.I. Yakobson, Phys. Rev.
B 68 (2003) 085412.
[27] T.M. Schmidt, R.J. Baierle, P. Piquini, A. Fazzio, Phys. Rev. B 67
(2003) 113407.
[28] R. Krishnan, J. S. Binkley, R. Seeger, and J.A. Pople, J. Chem. Phys. 72,
650 (1980).
[29] T.Clark, J. Chandrasekhar, and P.R. v. Schleyer, J. Comp. Chem. 4, 294
(1983).
[30] M. Schindler and W. Kutzelnigg, J. Am. Chem. Soc.105, 1360 (1983).
[31] U. Fleischer, W. Kutzelnigg, A. Bleiber, and J. Sauer,J. Am. Chem. Soc.
115, 7833 (1993).
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:55279", author = "Asadollah Boshra and Ahmad Seif and Mehran Aghaei", title = "Structural Study of Boron - Nitride Nanotube with Magnetic Resonance (NMR) Parameters Calculation via Density Functional Theory Method (DFT)", abstract = "A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.
", keywords = "Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).", volume = "2", number = "11", pages = "292-3", }
