Molecular Dynamics Study of Graphite/Electrolyte Interfaces

Journal of the Electrochemical Society

Volumn 148, Issue 6, 2001, Pages

  Márquez, Andrés ^a   Balbuena, Perla B ^a  

^a University of South Carolina   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009780464     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.1372216     Document Type: Article

References (61)

1. A. R. Armstrong and P. Bruce, Nature (London), 381, 499 (1996).
2. D. Aurbach, M. Levi, E. Levi, and A. Schechter, J. Phys. Chem. B, 101, 2195 (1997).
3. P. Arora and R. E. White, J. Electrochem. Soc., 145, 3647 (1998).
4. B. A. Johnson and R. E. White, J. Power Sources, 70, 48 (1997).
5. M. Nishizawa, R. Hashitani, T. Itoh, T. Matsue, and I. Uchida, Electrochem. Solid-State Lett., 1, 10 (1998).
6. J. R. Dahn, R. Fong, and M. J. Spoon, Phys. Rev. B, 42, 6424 (1990).
7. P. Yu, B. N. Popov, J. A. Ritter, and R. E. White, J. Electrochem. Soc., 146, 8 (1999).
8. N. Takami, A. Satoh, M. Hara, and T. Ohsaki, J. Electrochem. Soc., 142, 371 (1995).
9. G.-C. Chung, S.-H. Jun, K.-Y. Lee, and M.-H. Kim, J. Electrochem. Soc., 146, 1664 (1999).
10. M. Levi and D. Aurbach, J. Electroanal. Chem., 421, 79 (1997).
11. M. D. Levi and D. Aurbaeh, J. Phys. Chem. B, 101, 4641 (1997).
12. G. Botte, B. A. Johnson, and R. E. White, J. Electrochem. Soc., 146, 914 (1999).
13. K. A. Hirasawa, T. Sato, S. Yamaguohi, and S. Mori, J. Electrochem. Soc., 144, L81 (1997).
14. T. Li, P. B. Balbuena, Chem. Phys. Lett., 317, 422 (2001).
15. D. Aurbach, Y. Eli-Eli, B. Markovsky, and A. Zaban, J. Electrochem. Soc., 142, 2882 (1995).
16. J. R. Dahn, Phys. Rev. B, 44, 9170 (1991).
17. K. Kanamura, H. Tamura, S. Shiraishi, and Z.-I. Takehara, J. Electroanal. Chem., 394, 49 (1995).
18. Y. Liu, J. S. Xue, T. Zheng, and J. R. Dahn, Carbon, 34, 193 (1996).
19. M. Morita, N. Nishimura, Y. Matsuda, Electrochim. Acta, 38, 1721 (1993).
20. T. Yamabe, K. Tanaka, H. Ago, K. Yoshizawa, and S. Yata, Synth. Met., 86, 2411 (1997).
21. H. Ago, M. Kato, K. Yahara, K. Yoshizawa, K. Tanaka, and T. Yamabe, J. Electrochem. Soc., 146, 1262 (1999).
22. A. Marquez, A. Vargas, and P. B. Balbuena, J. Electrochem. Soc., 145, 3328 (1998).
23. J. Kohanoff, G. Galli, and M. Parrinello, J. Phys. IV, 1, C5(351) (1991).
24. S. Komoda, M. Watanabe, S. Komaba, T. Osaka, S. Kikuyama, and K. Yuasa, Electrochim. Acta, 43, 3127 (1998).
25. N. A. W. Holzwarth, S. G. Louie, and S. Rabii. Phys. Rev. B, 28, 1013 (1983).
26. L. G. Scanlon and G. Sandi, J. Power Sources, 81-82, 176 (1999).
27. T. Li and P. B. Balbuena, J. Electrochem. Soc., 146, 3613 (1999).
28. J.-C. Soetens, C. Millot, and B. Maigret, J. Phys. Chem. A, 102, 1055 (1998).
29. M. E. Garcia, E. Webb, III, and S. H. Garotalini, J. Electrochem. Soc., 145, 2155 (1998).
30. M. E. Garcia and S. H. Garofalini, J. Electrochem. Soc., 146, 840 (1999).
31. S. H. Garofalini, J. Non-Cryst. Solids, 120, 1 (1990).
32. K. Zughib, G. Nadeau, and K. Kinoshita, J. Electrochem. Soc., 147, 2110 (2000).
33. P. A. Derosa and P. B. Balbuena, J. Electrochem. Soc., 146, 3630 (1999).
34. A. Funabiki, M. Inaba, T Aba, and Z. Ogumi, J. Electrochem. Soc., 146, 2443 (1999).
35. T. Zheng and J. R. Dahn, Synth. Met., 73, 1 (1995).
36. M. P. Allen, and D. J. Tildesley. Computer Simultation of Liquids, Clarendon Press, Oxford (1992).
37. J. M. Haile, Molecular Dynamics Simulation, Elementary Methods. John Wiley & Sons, New York (1992).
38. H. J. C. Berendsen, J. P. M. Postma, W. F. V. Gunsteren, A. D. Nola, and J. R. Haak, J. Chem. Phys., 81, 3684 (1984).
39. 2, Molecular Simulations, Inc., San Diego, CA (1997).
40. A. K. Rappe, C. S. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, J. Am. Chem. Soc., 114, 10024 (1992).
41. S. W. de Leeuw, J. W. Perram, and K. R. Smith, Proc. R. Soc, London, Ser. A, A373, 27 (1980).
42. A. K. Rappe and W. A. Goddard, J. Phys. Chem., 95, 3358 (1991).
43. J. R. Dahn, T. Zheng, Y. Liu, and J. S. Xue, Science, 270, 590 (1995).
44. D. E. Sands, Introduction to Crystallograpy, Dover, Toronto, Ontario, Canada (1993).
45. M. S. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nonotubes. Academic Press, Inc., San Diego, CA (1996).
46. CRC Handbook of Physics and Chemistry, McGraw-Hill Book Co., New York (1999).
47. M. J. S. Dewar, K. G. Zoebisch, and E. F. Healy, J. Am. Chem. Soc., 107, 3902 (1985).
48. J. B. Foresman, and A. Frisch, Exploring Chemistry with Electronoic Structure Methods, 2nd ed., Gaussian, Inc., Pittsburgh, PA (1996).
49. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Moleculer Orbital Theory, John Wiley & Sons, Inc., New York (1986).
50. J. Tomasi, and M. Persico, Chem. Rev., 94, 2027 (1994).
51. B. Mennucci, E. Cances, and J. Tomassi, J. Phys. Chem. B, 101, 10506 (1997).
52. C. Jehoulet, P. Biensan, J. M. Bodet, M. Broussely, C. Moteau, and C. Tessier-Lescourret, Abstract 135, p. 153, The Electrochemical Society and the International Society of Electrochemistry Meeting Abstracts, Paris, France, Aug 31-Sept 5, 1997.
53. E. Spohr, J. Electroanal. Chem., 450, 327 (1998).
54. G. N. Bondarenko, V. A. Nalimova, O. V. Fateev, D. Guerard, and K. N. Semenenko, Carbon, 36, 1107 (1998).
55. C. Bindra, V. A. Nalimova, D. K. Sklovsky, Z. Benes, and J. E. Fischer, J. Electrochem. Soc., 145, 2377 (1998).
56. D. Billaud, F. X. Henry, M. Lelaurain, and P. Willmann, J. Phys. Chem. Solids, 57, 775 (1996).
57. K. Sato, M. Noguchi, A. Demachi, N. Oki, and M. Endo, Science, 264, 556 (1994).
58. G. F. Froment, and K. B. Bischoff, Chemical Reactor Analysis and Design, John Wiley & Sons, New York (1990).
59. M. Nishizawa, H. Koshika, R. Hashitani, T. Itoh, T. Abe, and I. Uchida, J. Phys. Chem. B. 103, 4933 (1999).
60. R. S. Mulliken, J. Chem. Phys., 23, 1833, 1841, 2338 (1955).
61. Z. Jiang, M. Alamgir, and K. M. Abraham, J. Electrochem. Soc., 142, 333 (1995).