Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

Chemical Physics Letters

Volumn 541, Issue , 2012, Pages 85-91

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

^a JACKSON STATE UNIVERSITY   (United States)

^b Jackson State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON ATOMS; COMPARATIVE STUDIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DESCRIPTORS; ELECTROPHILICITY; EXTERNAL SURFACES; FUKUI FUNCTIONS; LOCAL REACTIVITY DESCRIPTORS; LOCAL SOFTNESS; MODEL SYSTEM; NUCLEOPHILICITIES; RADICAL ATTACKS; REACTION ENERGY; REACTIVITY DESCRIPTORS; REACTIVITY PATTERN;

DENSITY FUNCTIONAL THEORY;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 84862882466     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.05.050     Document Type: Article

References (48)

1. T.C. Dinadayalane, and J. Leszczynski Struct. Chem. 21 2010 1155
2. Y. Lin, F. Lu, Y. Tu, and Z. Ren Nano Lett. 4 2003 191
3. H. Cai, X. Cao, Y. Jiang, P. He, and Y. Fang Anal. Bioanal. Chem. 375 2003 287
4. N. Govind, J. Andzelm, and A. Maiti IEEE Sensors J. 8 2008 837
5. R.H. Baughman, A.A. Zakhidov, and W.A. de Heer Science 297 2002 787
6. P.M. Ajayan, O.Z. Zhou, Applications of carbon nanotubes, in: M.S. Dresselhaus, G. Dresselhaus, Ph. Avouris (Eds.), Carbon Nanotubes, Topics Appl. Phys., vol. 80, Springer, Berlin, Heidelberg, 2001, pp. 391-425.
7. J.M. Schnorr, and T.M. Swager Chem. Mater. 23 2010 646
8. K. Kostarelos, A. Bianco, and M. Prato Nat. Nanotechnol. 4 2009 627
9. S.M. Bachilo, M.S. Strano, C. Kittrell, R.H. Hauge, R.E. Smalley, and R.B. Weisman Science 298 2002 2361
10. P. Singh, S. Campidelli, S. Giordani, D. Bonifazi, A. Bianco, and M. Prato Chem. Soc. Rev. 38 2009 2214
11. T.C. Dinadayalane, J. Leszczynski, Fundamental structural, electronic and chemical properties of carbon nanostructures: graphene, fullerenes, carbon nanotubes and their derivatives, in: J. Leszczynski (Ed.), Handbook of Computational Chemistry, Springer, Heidelberg, 2012, pp. 793-867.
12. A.P. Terzyk, S. Furmaniak, P.A. Gauden, P.J.F. Harris, J. Włoch, and P. Kowalczyk J. Phys.: Condens. Matter 19 2007 406208
13. M.A. Turabekova, T.C. Dinadayalane, D. Leszczynska, and J. Leszczynski J. Phys. Chem. C 116 2012 6012
14. T.C. Dinadayalane, A. Kaczmarek, J. Łukaszewicz, and J. Leszczynski J. Phys. Chem. C 111 2007 7376
15. A. Kaczmarek, T.C. Dinadayalane, J. Łukaszewicz, and J. Leszczynski Int. J. Quantum Chem. 107 2007 2211
16. T.C. Dinadayalane, and J. Leszczynski Toward understanding of hydrogen storage in single-walled carbon nanotubes by chemisorption mechanism J. Leszczynski, M.K. Shukla, Practical Aspects of Computational Chemistry: Methods, Concepts and Applications 2009 Springer New York 297 313
17. J. Wu, F. Hagelberg, T.C. Dinadayalane, D. Leszczynska, and J. Leszczynski J. Phys. Chem. C 115 2011 22232
18. T.C. Dinadayalane, J. Murray, M.C. Concha, P. Politzer, and J. Leszczynski J. Chem. Theory Comput. 6 2010 1351
19. T.C. Dinadayalane, and J. Leszczynski Chem. Phys. Lett. 434 2007 86
20. E. Del Canto, K. Flavin, D. Movia, C. Navio, C. Bittencourt, and S. Giordani Chem. Mater. 23 2010 67
21. M.A. Montes-Moran, D. Suarez, J.A. Menedez, and F. Fuente Carbon 42 2004 1219
22. A. Alfarra, E. Frackowiak, and F. Beguin Appl. Surf. Sci. 228 2004 84
23. K. Choho, W. Langenaeker, G. Van de Woude, and P. Geerlings J. Mol. Struct. (Theochem.) 362 1996 305
24. R.Ch. Deka, R.K. Roy, and K. Hirao Chem. Phys. Lett. 332 2000 576
25. P. Shu, and C. Kyeongjae Nano Lett. 3 2003 513
26. R.G. Pearson J. Am. Chem. Soc. 85 1963 3533
27. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512
28. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
29. P. Geerlings, F. De Proft, and W. Langenaeker Chem. Rev. 103 2003 1793
30. R.K. Roy, S. Saha, Annu. Rep. Prog. Chem., Sect. C 106 (2010) 118.
31. S.K. Ghosh, and M. Berkowitz J. Chem. Phys. 83 1985 2976
32. P.K. Chattaraj, D.R. Roy, P. Geerlings, and M. Torrent-Sucarrat Theor. Chem. Acc. 118 2007 923
33. S. Saha, and R.K. Roy J. Phys. Chem. B 111 2007 9664
34. S. Saha, and R.K. Roy Phys. Chem. Chem. Phys. 10 2008 5591
35. W. Yang, and R.G. Parr Proc. Natl. Acad. Sci. USA 82 1985 6723
36. M.K. Harbola, P.K. Chattaraj, and R.G. Parr Israel J. Chem. 31 1991 395
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. R.K. Roy, S. Krishnamurti, P. Geerlings, and S. Pal J. Phys. Chem. A 102 1998 3746
40. D.R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanian, and P.K. Chattaraj J. Phys. Chem. A 110 2006 1084
41. C. Morell, A. Grand, and A. Toro-Labbé J. Phys. Chem. A 109 2005 205
42. P.K. Chattaraj, S. Giri, Annu. Rep. Prog. Chem., Sect. C 105 (2009) 13.
43. R.S. Mulliken J. Chem. Phys. 23 1955 1833
44. A.E. Reed, R.B. Weinstock, and F.J. Weinhold J. Chem. Phys. 83 1985 735
45. R.K. Roy, S. Pal, and K. Hirao J. Chem. Phys. 110 1999 8236
46. P. Bultinck, R. Carbo-Dorca, and W. Langenaeker J. Chem. Phys. 118 2003 4349
47. S. Saha, R. Roy, and P. Ayers Int. J. Quantum Chem. 109 2009 1790
48. M.J. Frisch, et al. Gaussian 09, Revision B.01 Gaussian, Inc., Wallingford, CT, 2010.