Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes

Journal of Molecular Structure: THEOCHEM

Volumn 684, Issue 1-3, 2004, Pages 75-80

  Wu, Hongli ^a   Qiu, Jieshan ^a   Hao, Ce ^a   Tang, Zhenan ^b   Han, Kei ^c  

^a Carbon Research Laboratory   (China)

^b DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^c DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

H 2 storage; Molecular dynamics simulations; Molecular mechanics calculations; Y junction carbon nanotube

Indexed keywords

CARBON NANOTUBE; HYDROGEN;

AB INITIO CALCULATION; ADSORPTION KINETICS; ARTICLE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NANOTUBE; PHYSICAL CHEMISTRY; PROTON TRANSPORT; SIMULATION;

EID: 5444225859     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.07.019     Document Type: Article

References (26)

1. S. Hynek, W. Fuller, and J. Bentley Int. J. Hydrogen Energy 22 1997 601
2. A.C. Dillon, K.M. Jones, T.A. Bekkedahl, C.H. Kiang, D.S. Bethune, and M.J. Heben Nature 386 1997 377
3. Y.F. Yin, T. Mays, and B. McEnamey Langmuir 16 2000 10521
4. Y. Ye, C.C. Ahn, C. Witham, B. Fultz, J. Liu, A.G. Rinzler, D. Colbert, K.A. Smith, and R.E. Smalley Appl. Phys. Lett. 74 1999 2307
5. P. Chen, X. Wu, J. Lin, and K.L. Tan Science 285 1999 91
6. S.M. Lee, and Y.H. Lee Appl. Phys. Lett. 76 2000 2877
7. W. Charles, and J. Baschlicher Chem. Phys. Lett. 322 2000 237
8. J.J. Zhao, A. Buldum, J. Han, and J.P. Lu Nanotechnology 13 2002 195
9. C. Gu, G.H. Gao, Y.X. Yu, and Z.Q. Mao Int. J. Hydrogen Energy 26 2001 691
10. K.A. Willams, and P.C. Eklund Chem. Phys. Lett. 320 2000 352
11. Q.Y. Wang, and J.K. Johnson J. Chem. Phys. 110 1999 577
12. V.V. Simonyan, P. Diep, and J.K. Johnson J. Chem. Phys. 111 1999 9778
13. H. Dodziuk, and G. Dolgonos Chem. Phys. Lett. 356 2002 79
14. D. Zhou, and S. Seraphin Chem. Phys. Lett. 238 1995 286
15. J. Li, C. Papadopoulos, and J. Xu Nature 402 1999 253
16. B.C. Satishkumar, P.J. Thomas, A. Govindaraj, and C.N.R. Rao Appl. Phys. Lett. 77 2000 2530
17. W.Z. Li, J.G. Wen, and Z.F. Ren Appl. Phys. Lett. 79 2001 1879
18. J.S. Qiu, Y.F. Li, Y.P. Wang, and H.L. Wu Carbon 2004 in press
19. A.N. Andriotis, M. Menon, D. Srivastava, and L. Chernozatonskii Phys. Rev. Lett. 87 2001 066802
20. A.N. Andriotis, M. Menon, D. Srivastava, and L. Chernozatonskii Appl. Phys. Lett. 79 2001 266
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. 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. Strain, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Oritz, 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.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98W Inc., Pittsburgh, PA, 1998.
22. Materials Studio, Version 3.0, Accelrys Inc., Web page: www.materials-studio.com.
23. M. in het Panhuis, A. Maiti, A.B. Dalton, A. van den Noort, J.N. Coleman, B. McCarthy, and W.J. Blau J. Phys. Chem. B 107 2003 478
24. K. Tada, S. Furuya, and K. Watanabe Phys. Rev. B 63 2001 155405
25. J.K. Johnson, J.A. Zollweg, and K.E. Gubbins Mol. Phys. 78 1993 591
26. R.F. Li, Z.F. Shang, G.C. Wang, Y.M. Pan, and X.Z. Zhao J. Mol. Struct. (Theochem.) 635 2003 203