Full-text resources of PSJD and other databases are now available in the new Library of Science.
Visit https://bibliotekanauki.pl


Preferences help
enabled [disable] Abstract
Number of results


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


Title variants

Languages of publication



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.











Physical description


1 - 2 - 2014
27 - 11 - 2013


  • Islamic Azad University
  • Islamic Azad University
  • Islamic Azad University


  • [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


YADDA identifier

JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.