The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

Physica B: Condensed Matter

Volumn 407, Issue 1, 2012, Pages 22-26

  Rezaei Sameti, Mahdi ^a  

^a MALAYER UNIVERSITY   (Iran)

Author keywords

Al and N doping; BPNTs; Chemical shielding; DFT

Indexed keywords

B ATOMS; BASIS SETS; BORON PHOSPHIDE; BPNTS; CALCULATION TIME; CHEMICAL SHIELDING; CHEMICAL SHIELDING TENSORS; DFT; DFT STUDY; EFFECT OF DOPING; HYDROGEN ATOMS; N-DOPING; OPTIMIZED STRUCTURES; STRUCTURE PROPERTY;

ALUMINUM; BORON; BORON COMPOUNDS; DANGLING BONDS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; IODINE; NANOTUBES; OPTIMIZATION; SHIELDING; TENSORS;

ATOMS;

EID: 81255127529     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.09.020     Document Type: Article

References (38)

1. D. Zhang, and R.Q. Zhang Chem. Phys. Lett. 371 2003 426
2. M. Zhao, Y. Xia, D. Zhang, and L. Mei Phys. Rev. B 68 23 2003 235415
3. M. Zhao, Y. Xia, Z. Tan, X. Liu, F. Li, B. Huang, Y. Ji, D. Zhang, and L. Mei Chem. Phys. Lett. 389 2004 160
4. I. Vurgaftman, and J.R. Meyer J. Appl. Phys. 94 6 2003 3575
5. J. Goldberger, R. He, Y. Zhang, S. Lee, H. Yan, H.-J. Choi, and P. Yang Nature (London) 422 2003 599
6. Q. Wu, Z. Hu, X. Wang, Y. Lu, X.C. Hua, and Xu, Y. Chen J. Am. Chem. Soc. 125 2003 10176
7. H.Y. Xu, Z. Liu, X.T. Zhang, and S.K. Hark Appl. Phys. Lett. 90 2007 113105
8. X. Blasé, A. Rubio, S.G. Louie, and M.L. Cohen Europhys. Lett. 28 1994 335
9. I. Vurgaftman, and J.R. Meyer J. Appl. Phys. 94 2003 3575
10. S. Iijima Nature 354 1991 2148
11. M. Mirzaei, and M. Giahi Physica B 405 2010 2542.4
12. A. Rubio, J.L. Corkill, and M.L. Cohen Phys. Rev. B 49 1994 5081
13. D. Zhang, and R.Q. Zhang Chem. Phys. Lett. 371 2003 426
14. V.N. Tondare, C. Balasubramanian, S.V. Shende, D.S. Joag, V.P. Godbole, S.V. Bhoraskar, and M. Bhadhade Appl. Phys. Lett. 80 25 2002 4813
15. Q. Wu, Z. Hu, X. Wang, Y. Lu, X. Chen, H. Xu, and Y. Chen J. Am. Chem. Soc. 125 2003 10176
16. S. Hou, J. Zhang, Z. Shen, X. Zhao, and Z. Xue Physica E 27 2005 45
17. J. Goldberger, R. He, Y. Zhang, S. Lee, H. Yan, H. Choi, and P. Yang Nature 422 2003 599
18. S.M. Lee, Y.H. Lee, Y.G. Hwang, J. Elsner, D. Porezag, and T. Frauenheim Phys. Rev. B 60 1999 7788
19. R. Moradian, S. Azadi, and S.V. Farahani Phys. Lett. A 372 2008 6535
20. S. Lee, Y.H. Lee, Y.G. Hwang, J. Elsner, and T. Frauenheim Phys. Rev. B 60 1999 7788
21. Z. Peralta-Inga, P. Lane, J.S. Murray, S. Boyd, M.E. Grice, C.J. Connor, and P. Politzer Nano Lett. 3 2003 21
22. P. Politzer, P. Lane, J.S. Murray, and M.C. Conch J. Mol. Model. 11 2005 1
23. M. Zhao, Y. Xia, Z. Tan, X. Liu, F. Li, B. Huang, Y. Ji, D. Zhang, and L. Mei Chem. Phys. Lett. 389 2004 160
24. M. Farahani, T.S. Ahmadi, and A. Seif J. Mol. Struct. (THEOCHEM) 913 2009 126
25. Q. Wu, Z. Hu, C. Liu, X. Wang, Y. Chen, and Y. Lu J. Phys. Chem. B 109 2005 19719
26. M. Mirzaei J. Mol. Model. 17 2011 89
27. M. Mirzaei, and M. Mirzaei J. Mol. Struct. (THEOCHEM) 951 2010 69
28. M. Mirzaei, A. Aezami, and M. Mirzaei Physica B. 406 2011 84
29. M. Mirzaei, and M. Mirzaei Solid State Sci. 13 2011 244
30. M. Rezaei-Sameti Physica E 43 2010 588
31. M.Rezaei Sameti J. Mol. Struct. (THEOCHEM) 867 2008 122
32. M. Rezaei Sameti, M. Bayat, S. Salehzadeh, Arab. J. Chem., doi:10.1016/j.arabjc.2011.02.003, in press
33. A. Bodaghi, M. Mirzaei, A. Seif, and M. Giahi Physica E 41 2008 209
34. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 1133
35. A.D. Becke J. Chem. Phys. 98 1993 5648
36. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
37. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J. 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, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, 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, J.A. Pople, GAUSSIAN 03.
38. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1972 724