Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes

Journal of Chemical Physics

Volumn 118, Issue 9, 2003, Pages 3913-3916

  Bai, J ^a   Su, C R ^b   Parra, R D ^c   Zeng, X C ^a   Tanaka, H ^d   Koga, K ^e   Li, J M ^b  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

^b TSINGHUA UNIVERSITY   (China)

^c DEPAUL UNIVERSITY   (United States)

^d OKAYAMA UNIVERSITY   (Japan)

^e Department of Molecular Biology and Genetics   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENERGY GAP; ICE; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; NUMERICAL ANALYSIS; PHASE DIAGRAMS; PROBABILITY DENSITY FUNCTION; WATER;

HEXAGON ICE NANOTUBES; PENTAGON ICE NANOTUBES; WATER CLUSTERS;

NANOTUBES;

EID: 0037335341     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1555091     Document Type: Article

References (31)

1. M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joamopolous, Rev. Mod. Phys. 64, 1045 (1992)
2. D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990).
3. C. Lee, D. Vanderbilt, K. Laasonen, R. Car, and M. Parrinello, Phys. Rev. Lett. 69, 462 (1992).
4. A. F. Goncharov, V. V. Struzhkin, M. S. Somayazulu, R. J. Hemley, and H. K. Mao, Science 273, 218 (1996)
5. K. Aoki, H. Yamawaki, M. Sakashita, and H. Fujihisa, Phys. Rev. B 54, 15673 (1996)
6. Ph. Pruzan, E. Wolanin, M. Gauthier, J. C. Chervin, B. Canny, and D. Häusermann, J. Phys. Chem. B 101, 6230 (1997).
7. K. Koga, R. D. Parra, H. Tanaka, and X. C. Zeng, J. Chem. Phys. 113, 5037 (2000).
8. K. Karapetian and K. D. Jordan, unpublished results on molecular mechanics study of TIP4P ice in carbon nanotubes at 0 K.
9. K. Koga, G. T. Gao, H. Tanaka, and X. C. Zeng, Nature (London) 412, 802 (2001).
10. K. Koga, G. T. Gao, H. Tanaka, and X. C. Zeng, Physica A 314, 462 (2002).
11. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
12. Y. Maniwa, H. Kataura, M. Abe, S. Suzuki, Y. Achiba, H. Kira, and K. Matsuda, J. Phys. Soc. Jpn. (in press).
13. The CASTEP software code is distribute and maintained by Accelyrs Inc.
14. J. P. Perdew and Y. Wang, Phys. Rev. B 46, 12947 (1992).
15. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
16. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
17. G. Kresse and J. Hafner, Phys. Rev. B 47, 588 (1993)
18. G. Kresse and J. Furthmüller, ibid, 54, 11169 (1996).
19. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
20. D. R. Hamann, Phys. Rev. B 55, R10157 (1997).
21. M. Seki, K. Kobayashi, and J. Hakahara, J. Phys. Soc. Jpn. 50, 2643 (1981).
22. K. Kobayashi, J. Phys. Chem. 87, 4317 (1983).
23. V. F. Petrenko and I. A. Ryzhkin, Phys. Rev. Lett. 71, 2626 (1993).
24. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
25. K. Kim, K. D. Jordan, and T. S. Zwier, J. Am. Chem. Soc. 116, 11568 (1994).
26. K. Liu, J. D. Cruzan, and R. J. Saykally, Science 271, 929 (1996).
27. M. J. Frisch et al., Gaussian 98, Revision A.9, Gaussian, Inc. Pittsburgh, PA, 1998.
28. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
29. H. J. C. Brendsen, J. R. Griegera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
30. L. X. Dang and T. M. Chang, J. Chem. Phys. 106, 8149 (1997).
31. A. Pohorille, L. R. Pratt, R. A. LaVioelette, M. A. Wilson, and M. A. MacEroy, J. Chem. Phys. 87, 6070 (1987).