PL EN


Preferences help
enabled [disable] Abstract
Number of results
Journal
2014 | 12 | 2 | 131-139
Article title

Oxygen decorating at the one ring and at the N-mouth of (10, 0) aluminum nitride nanotube: A DFT investigation

Content
Title variants
Languages of publication
EN
Abstracts
EN
We have investigated oxygen decorating in the (10, 0) aluminum nitride nanotube (AlNNT) by density functional theory. Band gaps, total (TDOS) and partial (PDOS) densities of state and chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA) have been calculated or determined in three models of the investigated (10, 0) AlNNT: pristine (model.0), O-decorating at the one ring in the middle of AlNNT (Model.1) and O-decorating at the nitrogen mouth of AlNNT (Model.2). The results indicated that the dipole moment does not detect the significant effects of dopant whereas TDOS, PDOS and band gap energies detect notable effects. The CSI and CSA values for the Al and N atoms-contributed to the Al-O bonds or those atoms close to the decorated region, in both models of O-decorated AlNNTs are changed.
Keywords
Publisher

Journal
Year
Volume
12
Issue
2
Pages
131-139
Physical description
Dates
published
1 - 2 - 2014
online
27 - 11 - 2013
Contributors
author
  • Islamic Azad University
  • Islamic Azad University
References
  • [1] S. Iijima, Nature 354, 56 (1991) http://dx.doi.org/10.1038/354056a0[Crossref]
  • [2] N. G. Chopra, R.J. Luyken, K. Cherry, V.H. Crespi, M.L. Cohen, S.G. Louie, A. Zettl, Science 269, 966 (1995) http://dx.doi.org/10.1126/science.269.5226.966[Crossref]
  • [3] X. H. Sun, C.P. Li, W.K. Wong, N.B. Wong, C.S. Lee, S.T. Lee, B.K. Teo, J. Am. Chem. Soc. 124, 14464 (2002) http://dx.doi.org/10.1021/ja0273997[Crossref]
  • [4] R. Tenne, L. Margulis, M. Genut, G. Hodes, Nature London. 360, 444 (1992) http://dx.doi.org/10.1038/360444a0[Crossref]
  • [5] L. W. Yin, Y. Bando, Y.C. Zhu, D. Golberg, M.S. Li, Adv. Mater. 16, 929 (2004) http://dx.doi.org/10.1002/adma.200306571[Crossref]
  • [6] Q. Wu, Z. Hu, X. Chen, H. Xu, Y. Chen, J. Am. Chem. Soc. 125, 10176 (2003) http://dx.doi.org/10.1021/ja0359963[Crossref]
  • [7] T Okada, M. T Okada, M. Toriyama, S. Kanzali, J. Eur. Ceram. Soc. 20, 783 (2000) http://dx.doi.org/10.1016/S0955-2219(99)00204-6[Crossref]
  • [8] X. Chen, J. Ma, Z. Hu, Q. Wu, Y. Chen, J. Am. Chem. Soc. 127, 17144 (2005) http://dx.doi.org/10.1021/ja055989+[Crossref]
  • [9] Z. Zhou, J.J. Zhao, Y.S. Chen, Pv.R. Schleyer, Z.F. Chen, Nanotechnology 18, 424023 (2007) http://dx.doi.org/10.1088/0957-4484/18/42/424023[Crossref]
  • [10] M. W. Zhao, Y.Y. Xia, X.D. Liu, Z.Y. Tan, B.D. Huang, C. Song, L.M. Mei, J. Phys. Chem. B 110, 8764 (2006) http://dx.doi.org/10.1021/jp056755f[Crossref]
  • [11] D. Zhang, R.Q. Zhang, Chem. Phys. Lett. 371, 426 (2003) http://dx.doi.org/10.1016/S0009-2614(03)00289-6[Crossref]
  • [12] M. Zhao, Y. Xia, D. Zhang, L. Mei, Phys. Rev. B 68, 235415 (2003) http://dx.doi.org/10.1103/PhysRevB.68.235415[Crossref]
  • [13] R. R. Zope, B.I. Dunlap, Phys. Rev. B 72, 45439 (2005) http://dx.doi.org/10.1103/PhysRevB.72.045439[Crossref]
  • [14] S. Hou, J. Zhang, Z. Shen, X. Zhao, Z. Xue, Physica E 27, 45 (2005) http://dx.doi.org/10.1016/j.physe.2004.10.006[Crossref]
  • [15] F. A. Bovey, Nuclear Magnetic Resonance Spectroscopy (Academic Press, San Diego, 1998)
  • [16] G. Wu, S. Dong, R. Ida, N. Reen, J. Am. Chem. Soc. 124, 1768 (2002) http://dx.doi.org/10.1021/ja011625f[Crossref]
  • [17] M. Mirzaei, A. Seif, N.L. Hadipour, Chem. Phys. Lett. 461, 246 (2008) http://dx.doi.org/10.1016/j.cplett.2008.07.024[Crossref]
  • [18] S. Hou, J. Zhang, Z. Shen, X. Zhao, Z. Xue, Physica E 27, 45 (2005) http://dx.doi.org/10.1016/j.physe.2004.10.006[Crossref]
  • [19] K. Wolinski, J.F. Hinton, P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990) http://dx.doi.org/10.1021/ja00179a005[Crossref]
  • [20] M. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Heeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr J. E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K. N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand K. Raghavachari, A. Rendell, J. C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski R.L. Martin, K. Morokuma, V.G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A.D. Daniels O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.02 (Gaussian, Inc., Wallingford CT, 2009)
  • [21] M. Mirzaei, J. Mol. Model, 17, 89 (2011) http://dx.doi.org/10.1007/s00894-010-0702-z[Crossref]
  • [22] D. Farmandzadeh, H. Sabzyan, J. Mol. Model. 14, 1023 (2008) http://dx.doi.org/10.1007/s00894-008-0345-5[Crossref]
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0372-7
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.