The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF HBN development

Journal of Chemical Physics

Volumn 123, Issue 11, 2005, Pages

  Han, Sang Soo ^a   Kang, Jeung Ku ^a   Lee, Hyuck Mo ^a   Van Duin, Adri C T ^b   Goddard III, William A ^b  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND BREAKING; NITROGEN ATOMS; QUANTUM CALCULATION;

CUBIC BORON NITRIDE; GRAPHITE; LATTICE CONSTANTS; NANOTUBES; QUANTUM THEORY;

HYDROGEN;

EID: 25444457760     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1999628     Document Type: Article

References (56)

1. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
2. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
3. N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science 269, 966 (1995).
4. L. Bourgeois, Y. Bando, W. Q. Han, and T. Sato, Phys. Rev. B 61, 7686 (2000).
5. K. Albe, Phys. Rev. B 55, 6203 (1997).
6. J. Furthmüller, T. Hafner, and G. Kresse, Phys. Rev. B 50, 15606 (1994).
7. F. R. Corrigan and F. P. Bundy, J. Chem. Phys. 63, 3812 (1975).
8. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, Phys. Rev. B 51, 6868 (1995).
9. X. Blase, J.-C. Charlier, A. De Vita, and R. Car, Appl. Phys. Lett. 70, 197 (1997).
10. I. Narita and T. Oku, Diamond Relat. Mater. 11, 945 (2002).
11. T. Oku, M. Kuno, and I. Narita, J. Phys. Chem. Solids 65, 549 (2004).
12. R. Ma, Y. Bando, H. Zhu, T. Sato, C. Xu, and D. Wu, J. Am. Chem. Soc. 124, 7672 (2002).
13. C. Tang, Y. Bando, X. Ding, S. Qi, and D. Golberg, J. Am. Chem. Soc. 124, 14550 (2002).
14. R. Q. Zhang, T. S. Chu, C. S. Lee, and S. T. Lee, J. Phys. Chem. B 104, 6761 (2000).
15. S. Ulrich, J. Scherer, J. Schwan, I. Baren, K. Jung, M. Scheib, and H. Erhardt, Appl. Phys. Lett. 68, 909 (1996).
16. D. J. Kester and R. Messier, J. Appl. Phys. 72, 504 (1992).
17. T. A. Friedmann, P. B. Mirkarimi, D. L. Medlin, J. Appl. Phys. 76, 3088 (1994).
18. W. Fukarek, O. Kruse, A. Kolitsch, and W. Moller, Thin Solid Films 308-309, 38 (1997).
19. M. Plass, W. Fukarek, A. Kolitsch, and W. Moller, Diamond Relat. Mater. 6, 594 (1997).
20. S. J. Harris, G. L. Doll, D. C. Chance, and A. M. Weiner, Appl. Phys. Lett. 67, 2314 (1995).
21. S. L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem. 94, 8897 (1990).
22. A. K. Rapṕ, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. N. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
23. A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard III, J. Phys. Chem. A 105, 9396 (2001).
24. A. C. T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu, and W. A. Goddard III, J. Phys. Chem. A 107, 3803 (2003).
25. A. Strachan, A. C. T. van Duin, D. Chakraborty, S. Dasgupta, and W. A. Goddard III, Phys. Rev. Lett. 91, 098301 (2003).
26. Q. Zhang, T. Çaǧin, A. C. T. van Duin, W. A. Goddard III, Y. Qi, and L. G. Hector, Phys. Rev. B 69, 045423 (2004).
27. JAGUAR 4.2, Schrödinger, Inc., Portland, OR, 1991-2000.
28. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
29. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
30. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
31. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
32. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
33. A. C. T. van Duin, J. M. A. Baas, and B. van de Graaf, J. Chem. Soc., Faraday Trans. 90, 2881 (1994).
34. See EPAPS Document No. E-JCPSA6-123-711529 for comparisons of DFT and ReaxFFHBN results for bond dissociation curves in B H3, borazine (B3 N3 H6), B H4, H2 B-N H2, and HB=NH clusters and angle distortions in H2 B-NH-B H2, H2 N-BH-N H2, and borazine. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
35. M. C. R. Symons, T. Chen, and C. Glidewell, J. Chem. Soc., Chem. Commun. 326, (1983).
36. T. A. Claxton, T. Chen, and M. C. R. Symons, Faraday Discuss. Chem. Soc. 78, 121 (1984).
37. R. J. Van Zee, A. P. Williams, and W. Weltner, Jr., J. Chem. Phys. 107, 4756 (1997).
38. A. I. Boldyrev and J. Simons, J. Chem. Phys. 99, 4629 (1993).
39. H. B. Schlegel, A. G. Baboul, and S. J. Harris, J. Phys. Chem. 100, 9774 (1996).
40. L. Andrews and X. Wang, J. Am. Chem. Soc. 124, 7280 (2002).
41. A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B 49, 5081 (1994).
42. W. J. Mortier, S. K. Ghosh, and S. J. Shankar, J. Am. Chem. Soc. 108, 4315 (1986).
43. S.-H. Jhi and Y.-K. Kwon, Phys. Rev. B 69, 245407 (2004).
44. C. M. Breneman and K. B. Wiberg, J. Comput. Chem. 11, 361 (1990).
45. A. R. Leach, Molecular Modelling: Principles and Applications (Pearson Education, England, 2001).
46. A. K. Rapṕ and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991).
47. X. Xu and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 101, 2673 (2004).
48. J. K. Kang and C. B. Musgrave, J. Chem. Phys. 115, 11040 (2001).
49. B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 221, 100 (1994).
50. B. S. Jursic, Chem. Phys. Lett. 256, 603 (1996).
51. V. L. Solozhenko, G. Will, and F. Elf, Solid State Commun. 96, 1 (1995).
52. E. Knittle, R. M. Wentzcovitch, R. Jeanloz, and M. L. Cohen, Nature (London) 337, 349 (1989).
53. T. E. Mosuang and J. E. Lowther, J. Phys. Chem. Solids 63, 363 (2002).
54. E. Kim and C. Chen, Phys. Lett. A 319, 384 (2003).
55. A. Janotti, S.-H. Wei, and D. J. Singh, Phys. Rev. B 64, 174107 (2001).
56. S. S. Han, J. K. Kang, H. M. Lee, A. C. T. van Duin, and W. A. Goddard III, J. Chem. Phys. 123, 114704 (2005), following paper.