Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis

Author(s): Mehrnoosh Khaleghian*, Fatemeh Azarakhshi.

Journal Name: Letters in Organic Chemistry

Volume 16 , Issue 9 , 2019

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Abstract:

In the present research, B45H36N45 Born Nitride (9,9) nanotube (BNNT) and Al45H36N45 Aluminum nitride (9,9) nanotube (AlNNT) have been studied, both having the same length of 5 angstroms. The main reason for choosing boron nitride nanotubes is their interesting properties compared with carbon nanotubes. For example, resistance to oxidation at high temperatures, chemical and thermal stability higher rather than carbon nanotubes and conductivity in these nanotubes, unlike carbon nanotubes, does not depend on the type of nanotube chirality. The method used in this study is the density functional theory (DFT) at Becke3, Lee-Yang-Parr (B3LYP) method and 6-31G* basis set for all the calculations. At first, the samples were simulated and then the optimized structure was obtained using Gaussian 09 software. The structural parameters of each nanotube were determined in 5 layers. Frequency calculations in order to extract the thermodynamic parameters and natural bond orbital (NBO) calculations have been performed to evaluate the electron density and electrostatic environment of different layers, energy levels and related parameters, such as ionization energy and electronic energy, bond gap energy and the share of hybrid orbitals of different layers.

Keywords: Aluminum nitride, Boron nitride, DFT, Freq, Nanotube, NBO.

[1]
Cyvin, S.J.; Brendsdal, E.; Cyvin, B.N.; Brunvoll, J. Chem. Phys. Lett., 1988, 143, 377-380.
[2]
Saito, S.; Oshiyama, A. Phys. Rev. Lett., 1991, 66, 2637-2640.
[3]
Saito, R.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M.S. Appl. Phys. Lett., 1992, 60, 2204-2206.
[4]
Saito, R.; Dresselhaus, G.; Dresselhaus, M.S. J. Appl. Phys., 1993, 73, 494-500.
[5]
Terauchi, M.; Tanaka, M.; Matsuda, H.; Takeda, M.; Kimura, K. J. Electron Microsc., 1997, 46, 75-78.
[6]
Stephan, O.; Bando, Y.; Loiseau, A.; Willaime, F.; Shramchenko, N.; Tamiya, T.; Sato, T. Appl. Phys., A., 1998, 67, 107-111.
[7]
Golberg, D.; Bando, Y.; Stephan, O.; Kurashima, K. Appl. Phys. Lett., 1998, 73, 2441-2443.
[8]
Chopra, N.G.; Luyken, R.J.; Cherrey, K.; Crespi, V.H.; Cohen, M.L.; Louie, S.G.; Zettl, A. Science, 1995, 269, 966-967.
[9]
Loiseau, A.; Willaime, F.; Demoncy, N.; Hug, G.; Pascard, H. Phys. Rev. Lett., 1996, 76, 4737-4740.
[10]
Chen, Y.; Fitz Gerald, J.; Williams, J.S.; Bulcock, S. Chem. Phys. Lett., 1999, 299, 260-264.
[11]
Hirano, T.; Oku, T.; Suganuma, K. J. Mater. Chem., 1999, 9, 855-857.
[12]
Golberg, D.; Bando, Y.; Kurashima, K.; Sato, T. Scr. Mater., 2001, 44, 1561-1565.
[13]
Zhang, D.B.; Akatyeva, E.; Dumitrica, T. Phys. Rev. B, 2011, 84, 115431-115438.
[14]
Rubio, A.; Corkill, J.L.; Cohen, M.L. Phys. Rev. B, 1994, 49, 5081-5084.
[15]
Chopra, N.G.; Luyken, R.J.; Cherrey, K.; Crespi, V.H.; Cohen, M.L.; Louie, S.G.; Zettl, A. Science, 1995, 296, 966-967.
[16]
Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheese-man, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H.P.; Izmaylov, A.F.; Bloino, J.; Zheng, G.; Sonnen-berg, J.L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J.A.; Peralta, J.E.; Ogliaro, F.; Bearpark, M.; Heyd, J.J.; Brothers, E.; Kudin, K.N.; Star-overov, V.N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J.C.; Iyengar, S.S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J.M.; Klene, M.; Knox, J.E.; Cross, J.B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J.W.; Martin, R.L.; Morokuma, K.; Zakrzewski, V.G.; Voth, G.A.; Salvador, P.; Dannenberg, J.J.; Dapprich, S.; Daniels, A.D.; Farkas, O.; Foresman, J.B.; Ortiz, J.V.; Cioslowski, J.; Fox, D.J. Gaussian, Inc., Wallingford CT. 2009.
[17]
Glendening, E.D.; Badenhoop, J.K.; Reed, A.E.; Carpenter, J.E.; Bohmann, J.A.; Morales, C.M.; Landis, C.R.; Weinhold, F. NBO version 5.G; University of Wisconsin WI: Madison,, 2004.
[18]
O’Boyle, N.M.; Tenderholt, A.L.; Langner, K.M. Gausssum. J. Comput. Chem., 2008, 29, 839.
[19]
Lesarri, A.; Vega-Toribio, A.; Suenram, R.D.; Brugh, D.J.; Nori-Shargh, D.; Boggsd, J.E. Phys. Chem. Chem. Phys., 2011, 13, 6610-6618.
[20]
Azarakhshi, F.; Nori-Shargh, D.; Attar, H.; Masnabadi, N.; Yahyaei, H.; Mousavi, N.; Boggs, E. Mol. Simul., 2011, 37, 1207-1220.
[21]
Muthu, S.; Sheela, N.R.; Sampathkrishnan, S. Mol. Simul., 2011, 37, 1276-1288.
[22]
Nath, S.; Chattaraj, P.K. Pramana. J. Phys., 1995, 45, 65-73.
[23]
Chattaraj, P.K.; Poddar, A. J. Phys. Chem. A, 1999, 103, 1274-1275.
[24]
Prystupa, D.A.; Anderson, A.; Torrie, B.H. J. Raman Spectrosc., 1994, 25, 175-182.
[25]
Masnabadi, N.; Nori-Shargh, D.; Azarakhshi, F.; Zamani Ganji, H.; Abbasi, M.; Karamad, S.; Kasaei, G.H.A. Phosphorus Sulfur Silicon Relat. Elem., 2012, 187, 305-320.
[26]
Tasi, G.; Palinko, I.; Nyerges, L.; Fejes, P.; Foerster, H. J. Chem. Inf. Comput. Sci., 1993, 33, 296-299.


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Article Details

VOLUME: 16
ISSUE: 9
Year: 2019
Page: [705 - 717]
Pages: 13
DOI: 10.2174/1570178615666181022152818
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