Quasi-one- and two-dimensional transitions of gases adsorbed on nanotube bundles

Journal of Chemical Physics

Volumn 114, Issue 8, 2001, Pages 3765-3769

  Gatica, S M ^a   Bojan, M J ^b   Stan, G ^c   Cole, M W ^b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GRAND CANONICAL MONTE CARLO METHOD; LENNARD-JONES POTENTIAL; MONOLAYER TRANSITION; NANOTUBE BUNDLES;

ADSORPTION ISOTHERMS; ARGON; ATOMS; CARBON NANOTUBES; COMPUTER SIMULATION; DENSITY OF GASES; FILMS; KRYPTON; MONTE CARLO METHODS; PHASE TRANSITIONS; SUBSTRATES; THERMAL EFFECTS;

GAS ADSORPTION;

EID: 0035249407     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1339886     Document Type: Article

References (34)

1. V. V. Simonyan, P. Diep, and J. K. Johnson, J. Chem. Phys. 111, 9778 (1999); Q. Wang and J. K. Johnson, J. Phys. Chem. B 103, 4809 (1999); Q. Wang, S. R. Challa, D. S. Sholl, and J. K. Johnson, Phys. Rev. Lett. 82, 956 (1999).
2. V. V. Simonyan, P. Diep, and J. K. Johnson, J. Chem. Phys. 111, 9778 (1999); Q. Wang and J. K. Johnson, J. Phys. Chem. B 103, 4809 (1999); Q. Wang, S. R. Challa, D. S. Sholl, and J. K. Johnson, Phys. Rev. Lett. 82, 956 (1999).
3. V. V. Simonyan, P. Diep, and J. K. Johnson, J. Chem. Phys. 111, 9778 (1999); Q. Wang and J. K. Johnson, J. Phys. Chem. B 103, 4809 (1999); Q. Wang, S. R. Challa, D. S. Sholl, and J. K. Johnson, Phys. Rev. Lett. 82, 956 (1999).
4. S. Inoue, N. Ichikuni, T. Suzuki, T. Uematsu, and K. Kaneko, J. Phys. Chem. B 102, 4689 (1998).
5. G. Gao, T. Cagin, and W. A. Goddard III, Phys. Rev. Lett. 80, 5556 (1998).
6. W. Teizer, R. B. Hallock, E. Dujardin, and T. W. Ebbesen, Phys. Rev. Lett. 82, 5305 (1999); 84, 1844 (2000).
7. W. Teizer, R. B. Hallock, E. Dujardin, and T. W. Ebbesen, Phys. Rev. Lett. 82, 5305 (1999); 84, 1844 (2000).
8. S. E. Weber, S. Talapatra, C. Journet, A. Z. Zambano, and A. D. Migone, Phys. Rev. B 61, 13150 (2000).
9. A. Z. Zambano, S. Talapatra, and A. D. Migone, Phys. Rev. B (to be published).
10. Y. F. Yin, Tim Mays, and Brian McEnaney, Langmuir 15, 8714 (1999).
11. A. Kuznetsova, J. T. Yates, Jr., J. Liu, and R. E. Smalley, J. Chem. Phys. 112, 9590 (2000).
12. K. A. Williams and P. C. Eklund, Chem. Phys. Lett. 320, 352 (2000).
13. M. S. Dresselhaus, K. A. Williams, and P. C. Eklund, MRS Bull. 24, 45 (1999).
14. G. Stan and M. W. Cole, J. Low Temp. Phys. 110, 539 (1998).
15. M. W. Cole, V. H. Crespi, G. Stan, C. Ebner, J. M. Hartman, S. Moroni, and M. Boninsegni, Phys. Rev. Lett. 84, 3883 (2000).
16. G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, Phys. Rev. B 62, 2173 (2000).
17. S. Talapatra, A. Z. Zambano, S. R. Weber, and A. D. Migone, Phys. Rev. Lett. 85, 138 (200).
18. S. J. Stranick, M. M. Kamna, and P. S. Weiss, Science 266, 99 (1994).
19. The empirical pair potential must be regarded as an effective pair potential. Many-body interactions have been found to yield a ∼15% correction to ab initio pair potential sums; see H.-Y. Kim and M. W. Cole, Phys. Rev. B 35, 3990 (1987).
20. Subsequent to completing the present calculations, we found that three-body interactions (involving the carbon) reduce the well depth of the interaction between atoms within the groove by about 25%. M. K. Rostov, J. C. Lewis, and M. W. Cole, Chem. Phys. Lett. 332, 26 (2000).
21. W. E. Carlos and M. W. Cole, Surf. Sci. 91, 339 (1980); L. W. Bruch, in Phase Transitions in Surface Films 2, edited by H. Taub, G. Torzo, H. J. Lauter, and S. C. Fain, Jr. (Plenum, New York, 1991), pp. 67-82.
22. W. E. Carlos and M. W. Cole, Surf. Sci. 91, 339 (1980); L. W. Bruch, in Phase Transitions in Surface Films 2, edited by H. Taub, G. Torzo, H. J. Lauter, and S. C. Fain, Jr. (Plenum, New York, 1991), pp. 67-82.
23. W. A. Steele, Chem. Rev. 93, 2355 (1993).
24. W. A. Steele, Surf. Sci. 36, 317 (1973).
25. G. Scoles, Int. J. Quantum Chem. 24, 475 (1990).
26. G. Ihm, M. W. Cole, F. Toigo, and J. R. Klein, Phys. Rev. A 42, 5244 (1990).
27. R. O. Watts and I. J. McGee, Liquid State Chemical Physics (Wiley, New York, 1976).
28. G. Stan and M. W. Cole, Surf. Sci. 395, 280 (1998).
29. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, New York, 1996).
30. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
31. G. E. Norman and V. V. Filinov, High Temp. (USSR) 7, 216 (1969).
32. This is unusual for first order phase transitions, however, here the dominant energy is the external field, and therefore the changes in the free energy during the transitions are small.
33. L. M. Sander and J. Hautman, Phys. Rev. B 29, 2171 (1984).
34. L. W. Bruch, M. W. Cole, and E. Zaremba, Physical Adsorption (Oxford University Press, New York, 1997), Chap. 5.