Density functional study of Defects in boron nitride nanotubes

Zeitschrift fur Physikalische Chemie

Volumn 223, Issue 7, 2009, Pages 815-823

  Mirzaei, Mahmoud ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Boron nitride nanotube; Chemical shielding; Defect; Density functional theory

Indexed keywords

BORON NITRIDE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; III-V SEMICONDUCTORS; NANOTUBES; NITRIDES; SHIELDING; TENSORS;

BORON NITRIDE NANOTUBES; BORON NITRIDE NANOTUBES (BNNTS); CHARACTERISTIC PROPERTIES; CHEMICAL SHIELDING; DENSITY-FUNCTIONAL STUDY; GAUSSIAN 98; OPTIMIZED STRUCTURES; STANDARD BASIS;

DEFECTS;

EID: 69549103337     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2009.5463     Document Type: Article

References (23)

1. S. Iijima, Nature 354 (1991) 2148.
2. E. Zurek and J. Autschbach, J. Am. Chem. Soc. 126 (2004) 13079.
3. A. Nojeh, G. W. Lakatos, S. Peng, K. Cho, and R. F. W. Pease, Nano Lett. 3 (2003) 1187.
4. O. Zhou, H. Shimoda, B. Gao, S. Oh, L. Fleming, and G. Yue, Acc. Chem. Res. 35 (2002) 1045.
5. R. H. Baughman, C. Cui, A. A. Zakhidov, Z. Iqbal, J. N. Barisci, G. M. Spinks, G. G. Wallace, A. Mazzoldi, D. De Rossi, A. G. Rinzler, O. Jaschinski, S. Roth, and M. Kertesz, Science 284 (1999) 1340.
6. P. J. F. Harris, Carbon Nanotubes and Related Structures. Cambridge University Press, Cambridge (1999).
7. A. Loiseau, F. Willaime, N. Demoncy, N. Schramcheko, G. Hug, C. Colliex, and H. Pascard, Carbon 36 (1998) 743.
8. D. Zhang and R. Q. Zhang, Chem. Phys. Lett. 371 (2003) 426.
9. Z. Bagheri, M. Mirzaei, N. L. Hadipour, M. R. Abolhassani, J. Comput. Theor. Nanosci. 5 (2008) 614.
10. S. Hou, Z. Shen, J. Zhang, X. Zhao, and Z. Xue, Chem. Phys. Lett. 393 (2004) 179.
11. M. Zhang, Z.-M. Su, L.-K. Yan, Y.-Q. Qiu, G.-H. Chen, and R.-S. Wang, Chem. Phys. Lett. 408 (2005) 145.
12. ş. Erkoç, J. Mol. Struct. (Theochem) 542 (2001) 89.
13. A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B 49 (1994) 5081.
14. N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science 269 (1995) 966.
15. H. S. Kang, J. Phys. Chem. B 110 (2006) 4621.
16. Y. F. Zhukovskii, S. Bellucci, S. Piskunov, L. Trinkler, and B. Berzina, Eur. Phys. J. B 67 (2009) 519.
17. M. Mirzaei, A. Seif, and N. L. Hadipour, Chem. Phys. Lett. 461 (2008) 246.
18. E. Zurek, C. Pickard, and J. Autschbach, J. Phys. Chem. C 112 (2008) 11744.
19. E. Zurek, C. Pickard, and J. Autschbach, J. Phys. Chem. C 112 (2008) 9267.
20. E. Zurek, C. Pickard, and J. Autschbach, J. Am. Chem. Soc. 129 (2007) 4330.
21. E. Zurek, C. Pickard, B. Walczak, and J. Autschbach, J. Phys. Chem. A 110 (2006) 11995.
22. F. A. Bovey, Nuclear Magnetic Resonance Spectroscopy. Academic Press, San Diego (1988).
23. 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. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98. Gaussian, Inc., Pittsburgh, PA (1998).