Energetic molecules encapsulated inside carbon nanotubes and between graphene layers: DFT calculations

Journal of Physical Chemistry C

Volumn 115, Issue 22, 2011, Pages 10985-10989

  Smeu, Manuel ^a   Zahid, Ferdows ^a,b   Ji, Wei ^a,c   Guo, Hong ^a   Jaidann, Mounir ^d   Abou Rachid, Hakima ^d  

^a MCGILL UNIVERSITY   (Canada)

^b UNIVERSITY OF HONG KONG   (Hong Kong)

^c RENMIN UNIVERSITY OF CHINA   (China)

^d DEFENCE RESEARCH AND DEVELOPMENT CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

A-CARBON; CARBON NANOSTRUCTURES; COULOMBIC INTERACTIONS; DECOMPOSITION PATHWAY; DFT CALCULATION; DISPERSION INTERACTION; ENERGETIC MOLECULES; ENERGY RELEASE; GRAPHENE LAYERS; INSENSITIVE ENERGETIC MATERIALS; INTERMOLECULAR H-BONDING; N-OXIDES; OPTIMAL PERFORMANCE; TETRAZINES; TOTAL ENERGY CALCULATION;

CARBON NANOTUBES; CHARGE TRANSFER; GRAPHENE; ION EXCHANGE; NANOSTRUCTURES;

MOLECULES;

EID: 79958703073     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp201756p     Document Type: Article

References (44)

1. Liu, H.; Zhang, Y.; Li, R.; Abou-Rachid, H.; Lussier, L.-S.; Sun, X. Int. J. Energetic Mater. Chem. Prop. 2010, 9, 55-69
2. Liu, H.; Zhang, Y.; Li, R.; Sun, X.; Désilets, S.; Abou-Rachid, H.; Jaidann, M.; Lussier, L.-S. Carbon 2010, 48, 1498-1507
3. Zhong, Y.; Jaidann, M.; Zhang, Y.; Zhang, G.; Liu, H.; Ionescu, M. I.; Li, R.; Sun, X.; Abou-Rachid, H.; Lussier, L.-S. J. Phys. Chem. Solids 2010, 71, 134-139
4. Lochert, I. J. FOX-7-A New Insensitive Explosive; DSTO-TR-1238; DSTO Aeronautical and Maritime Research Laboratory: Fishermans Bend, Victoria, Australia, 2001.
5. Bellamy, A. J. Struct. Bonding (Berlin) 2007, 125, 1-33
6. Hu, A.; Larade, B.; Abou-Rachid, H.; Lussier, L.-S.; Guo, H. Propellants, Explos., Pyrotech. 2006, 31, 355-360
7. Burnham, A.; Weese, R.; Wang, R.; Kwok, Q.; Jones, D. Solid-Solid Phase Transition Kinetics of FOX-7; 2005 NATAS Annual Conference, Universal City, CA, September 18-21, 2005; UCRL-CONF-213671.
8. Farber, M.; Srivastava, R. Chem. Phys. Lett. 1979, 64, 307-310
9. Cosgrove, J.; Owen, A. Combust. Flame 1974, 22, 13-18
10. Ermolin, N.; Zarko, V. Combust. Explos. Shock+ 1997, 33, 251-269
11. Bulusu, S.; Weinstein, D. I.; Autera, J. R.; Velicky, R. W. J. Phys. Chem. 1986, 90, 4121-4126
12. Chakraborty, D.; Muller, R. P.; Dasgupta, S.; Goddard, W. A. J. Phys. Chem. A 2000, 104, 2261-2272
13. Chakraborty, D.; Muller, R. P.; Dasgupta, S.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 1302-1314
14. Tang, C.-J.; Lee, Y. J.; Kudva, G.; Litzinger, T. A. Combust. Flame 1999, 117, 170-188
15. Brill, T. B.; Gongwer, P. E.; Williams, G. K. J. Phys. Chem. 1994, 98, 12242-12247
16. Cobos, C. J. Mol. Struct.-THEOCHEM 2005, 714, 147-152
17. Khlobystov, A. N.; Britz, D. A.; Briggs, G. A. D. Acc. Chem. Res. 2005, 38, 901-909
18. Abou-Rachid, H.; Hu, A.; Timoshevskii, V.; Song, Y.; Lussier, L.-S. Phys. Rev. Lett. 2008, 100, 196401
19. Ji, W.; Timoshevskii, V.; Guo, H.; Abou-Rachid, H.; Lussier, L.-S. Appl. Phys. Lett. 2009, 95, 021904
20. Timoshevskii, V.; Ji, W.; Abou-Rachid, H.; Lussier, L.-S.; Guo, H. Phys. Rev. B 2009, 80, 115409
21. Frisch, M. J. Gaussian 03. Gaussian, Inc.: Wallingford, CT, 2004.
22. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
23. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
25. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
26. Lu, L.-Y.; Wei, D.-Q.; Chen, X.-R.; Lian, D.; Ji, G.-F.; Zhang, Q.-M.; Gong, Z.-Z. Mol. Phys. 2008, 106, 2569-2580
27. Brand, H. V.; Rabie, R. L.; Funk, D. J.; Diaz-Acosta, I.; Pulay, P.; Lippert, T. K. J. Phys. Chem. B 2002, 106, 10594-10604
28. Gaussian single point calculations were carried out on the structures relaxed with Gaussian and those relaxed with VASP. For each molecule, the difference in energy between the two structures was less than 1.5 kcal/mol.
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
30. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
31. The van der Waals radius cutoff was set to 15.0 Å.
32. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
33. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
34. Bemm, U.; Östmark, H. Acta Crystallogr. C 1998, 54, 1997-1999
35. Zhao, J.; Liu, H. Comput. Mater. Sci. 2008, 42, 698-703
36. 3.
37. Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, 36, 354-360
38. Sanville, E.; Kenny, S.; Smith, R.; Henkelman, G. J. Comput. Chem. 2007, 28, 899-908
39. Tang, W.; Sanville, E.; G., H. J. Phys.: Condens. Matter 2009, 21, 084204
40. Politzer, P.; Concha, M. C.; Grice, M. E.; Murray, J. S.; Lane, P. J. Mol. Struct.-THEOCHEM 1998, 452, 75-83
41. Edwards, G. Trans. Faraday Soc. 1953, 49, 152-154
42. Rosen, J. M.; Dickinson, C. J. Chem. Eng. Data 1969, 14, 120-124
43. Jaidann, M.; Roy, S.; Abou-Rachid, H.; Lussier, L.-S. J. Hazard. Mater. 2010, 176, 165-173
44. Note that the molecule-CNT systems would be further stabilized when many CNTs form into bundles.