DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

Chemical Physics Letters

Volumn 565, Issue , 2013, Pages 69-73

  Saha, Soumen ^a,c   Dinadayalane, Tandabany C ^a   Leszczynska, Danuta ^a,b   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b Hebrew University of Jerusalem ^*  (United States)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BORON-NITRIDE NANOTUBES; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORY METHODS; LOCAL REACTIVITY DESCRIPTORS; NUCLEOPHILIC CENTERS; REACTIVITY STUDIES; REACTIVITY TRENDS; SINGLE-WALLED BORON NITRIDE NANOTUBES;

BORON NITRIDE; DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS;

NANOTUBES;

EID: 84875448816     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.01.021     Document Type: Article

References (49)

1. S. Iijima Nature 354 1991 56
2. N. Hamada, S. Sawada, and A. Oshiyama Phys. Rev. Lett. 68 1992 1579
3. S. Iijima, and T. Ichihashi Nature 363 1993 603
4. T.C. Dinadayalane, and J. Leszczynski Struct. Chem. 21 2010 1155
5. S. Saha, T.C. Dinadayalane, D. Leszczynska, and J. Leszczynski Chem. Phys. Lett. 541 2012 85
6. A. Rubio, J.L. Corkill, and M.L. Cohen Phys. Rev. B 49 1994 5081
7. M. Zhao, and R. Weissleder Chem. Phys. Lett. 389 2004 60
8. R. Moradian, S. Azadi, and S.F. Vasheghani Phys. Lett. A 372 2008 6935
9. Z. Qian, S. Hou, J. Zhang, R. Li, Z. Shen, X. Zhao, and Z. Xue Physica E 30 2005 81
10. D. Golberg, Y. Bando, C.C. Tang, and C.Y. Zhi Adv. Mater. 19 2007 2413
11. M.T. Baei, A.V. Moradi, P. Torabi, and M. Moghimi Monatsh. Chem. 142 2011 1097
12. Q. Wu, Z. Hu, C. Liu, X. Wang, and Y. Chen J. Phys. Chem. B 109 2005 19719
13. S. Roy, and M. Springborg J. Phys. Chem. C 113 2009 81
14. X. Blase, A. Rubio, S.G. Louie, and M.L. Cohen Europhys. Lett. 28 1994 335
15. V.H. Crespi, M.L. Cohen, and A. Rubio Phys. Rev. Lett. 79 1997 2093
16. E. Hernandez, C.P. Goze, A. Bernier, and A. Rubio Phys. Rev. Lett. 80 1998 4502
17. A.P. Suryavanshi, M. Yu, J. Wen, C.C. Tang, and Y. Bando Appl. Phys. Lett. 84 2004 2527
18. L. Lai J. Phys. Chem. B 110 2006 14092
19. J. Zhao, and D. Yi-hong J. Phys. Chem. C 112 2008 20206
20. Y. Chen, J.-Q. Li, and C.-Li. Hu J. Phys. Chem. C 112 2008 18787
21. S.-P. Ju, Y.-C. Wang, and T.-W. Lien Nano. Res. Lett. 6 2011 160
22. V. Nirmala, and P. Kolandaivel J. Mol. Struct. (THEOCHEM) 817 2007 137
23. X. Song, Sh. Liu, H. Yan, and Zh. Gan Physica E 41 2009 626
24. S. Saha, T.C. Dinadayalane, J.S. Murray, D. Leszczynska, and J. Leszczynski J. Phys. Chem. C 116 2012 22399
25. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
26. P. Geerlings, and F. De Proft Phys. Chem. Chem. Phys. 10 2008 3028
27. R.K. Roy, and S. Saha Annu. Rep. Prog. Chem. Sect. C 106 2010 118
28. P. Bagaria, S. Saha, S. Murru, V. Kavala, B.K. Patel, and R.K. Roy Phys. Chem. Chem. Phys. 11 2009 8306
29. G. Roos, P. Geerlings, and J. Messens J. Phys. Chem. B 113 2009 13465
30. N. Saikia, and R.C. Deka Chem. Phys. Lett. 500 2010 65
31. S. Saha, R.K. Roy, and S. Pal Phys. Chem. Chem. Phys. 12 2010 9328
32. A. Sarmah, S. Saha, P. Bagaria Gupta, and R.K. Roy Chem. Phys. 394 2012 29
33. R.G. Parr, R.A. Donnelly, M. Levy, and W.E. Palke J. Chem. Phys. 68 1978 3801
34. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512
35. W. Yang, and R.G. Parr Proc. Natl. Acad. Sci. USA 82 1985 6723
36. S.K. Ghosh, and M. Berkowitz J. Chem. Phys. 83 1985 2976
37. R.G. Parr, and W. Yang J. Am. Chem. Soc. 106 1984 4049
38. W. Yang, and W.J. Mortier J. Am. Chem. Soc. 108 1986 5708
39. S. Saha, and R.K. Roy J. Phys. Chem. B 111 2007 9664
40. S. Saha, and R.K. Roy J. Phys. Chem. B 112 2008 1884
41. S. Saha, and R.K. Roy Phys. Chem. Chem. Phys. 10 2008 5591
42. S. Saha, R. Bhattacharjee, and R.K. Roy J. Comput. Chem. 2012 10.1002/jcc.23177
43. C. Morell, A. Grand, and A. Toro-Labbé J. Phys. Chem. A109 2005 205
44. M.J. Frisch, et al. Gaussian 09, Revision B.01 Gaussian, Inc., Wallingford, CT, 2010.
45. R.S. Mulliken J. Chem. Phys. 23 1955 1833
46. A.E. Reed, R.B. Weinstock, and F.J. Weinhold J. Chem. Phys. 83 1985 735
47. R.K. Roy, S. Pal, and K. Hirao J. Chem. Phys. 110 1999 8236
48. P. Bultinck, R. Carbo-Dorca, and W. Langenaeker J. Chem. Phys. 118 2003 4349
49. S. Saha, R. Roy, and P. Ayers Int. J. Quantum Chem. 109 2009 1790