Ab initio and classical molecular dynamics studies of the dilithium phthalocyanine/pyrite interfacial structure

Journal of the Electrochemical Society

Volumn 152, Issue 10, 2005, Pages

  Zhang, Yingchun ^a   Wang, Yixuan ^a   Scanlon, Lawrence G ^b,c   Balbuena, Perla B ^a,c  

^a Department of Electrical and Computer Engineering   (United States)

^b AIR FORCE RESEARCH LABORATORY   (United States)

^c ELECTROCHEMICAL SOCIETY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANIONIC MATRIX STRUCTURE; DILITHIUM PHTHALOCYANINE; EFFECTIVE FORCE FIELDS; INTERFACIAL STRUCTURE;

COMPUTER SIMULATION; CRYSTALLINE MATERIALS; ELECTRIC CONDUCTORS; ELECTRIC FIELDS; ELECTROLYTES; IONS; IRON COMPOUNDS; LITHIUM COMPOUNDS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; SECONDARY BATTERIES;

MOLECULAR DYNAMICS;

EID: 27644513736     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.2008979     Document Type: Article

References (41)

1. M. S. Whittingham, Prog. Solid State Chem., 12, 41 (1978).
2. K. Kanehori, K. Matsumo, K. Miyauchi, and T. Kudo, Solid State Ionics, 9-10, 1445 (1983).
3. S. D. Jones, J. R. Akridge, and F. K. Shokoohi, Solid State Ionics, 69, 357 (1994).
4. L. G. Scanlon, L. R. Lucente, W. A. Feld, G. Sandi, P. B. Balbuena, P. R. Alonso, and A. Turner, J. Electrochem. Soc., 151, A1338 (2004).
5. L. Hernan, J. Morales, L. Sanchez, and L. Santos, Solid State Ionics, 118, 179 (1999).
6. N. J. Dudney, J. B. Bates, R. A. Zuhr, S. Young, J. D. Robertson, H. P. Jun, and S. A. Hackney, J. Electrochem. Soc., 146, 2455 (1999).
7. B. J. Neudecker, R. A. Zuhr, and J. B. Bates, J. Power Sources, 81-82, 27 (1999).
8. J. R. MacCallum and C. A. Vincent, Polymer Electrolyte Reviews, Vol. 1, Elsevier, Amsterdam (1987).
9. Y. Wang and P. B. Balbuena, J. Phys. Chem. B, 108, 15694 (2004).
10. K. M. Abraham, Electrochim. Acta, 38, 1233 (1993).
11. W. Li and S. H. Garofalini, Solid State Ionics, 166, 365 (2004).
12. P. P. Soo, B. Huang, Y.-I. Jang, Y. Chiang, D. R. Sadowa, and A. M. Mayes, J. Electrochem. Soc., 146, 32 (1999).
13. Y. Zhang, P. R. Alonso, A. Martinez-Limia, L. G. Scanlon, and P. B. Balbuena, J. Phys. Chem. B, 108, 4659 (2004).
14. L. G. Scanlon, Private communication.
15. D. Golodnitsky and E. Peled, Electrochim. Acta, 45, 335 (1999).
16. M. B. Clark, Lithium-Iron Disulfide Cells, Academic Press, London (1983).
17. Y. Shao-Horn, S. Osmialowski, and Q. C. Horn, J. Electrochem. Soc., 149, A1547 (2002).
18. L. A. Montoro and J. M. Rosolen, Solid State Ionics, 159, 233 (2003).
19. A. Marquez and P. B. Balbuena, J. Electrochem. Soc., 148, A624 (2001).
20. S. H. Garofalini and P. Shadwell, J. Power Sources, 89, 190 (2000).
21. M. E. Garcia, E. Webb, and S. H. Garofalini, J. Electrochem. Soc., 145, 2155 (1998).
22. L. G. Scanlon, L. R. Lucente, W. A. Feld, G. Sandi, D. Campo, A. Turner, C. Johnson, and R. Marsh, in Proceedings of the International Workshop on Electrochemical Systems, A. R. Landgrebe and R. J. Klingler, Editors, Vol. 36, p. 326 (2000).
23. P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 270 (1985).
24. K. M. Rosso, U. Becker, and M. F. Hochella, Jr., Am. Mineral., 84, 1549 (1999).
25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, O. F. M. C. Strain, J. Tomasi, B. Barone, M. Cossi, R. Cammi, B. Mennucci, 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. Ciolovski, J. V. Ortiz, V. V. Stefanov, G. Liu, A. Liashensko, P. Piskorz, I. Komaroni, 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. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98, Rev. A.11, Gaussian, Inc., Pittsburgh, PA (1998).
26. E. D. Stevens, M. L. DeLucia, and P. Coppens, Inorg. Chem., 19, 813 (1980).
27. M. Birkholz, S. Fiechter, A. Hartmann, and H. Tributsh, Phys. Rev. B, 43, 11926 (1991).
28. J. M. Guevremont, D. R. Strongin, and M. A. A. Schoonen, Surf. Sci., 391, 109 (1997).
29. J. M. Guevremont, D. R. Strongin, and M. A. A. Schoonen, Langmuir, 14, 1361 (1998).
30. S. Karthe, R. Szargan, and E. Suoninen, Appl. Surf. Sci., 72, 157 (1993).
31. M. R. Philpott, I. Y. Goliney, and T. T. Lin, J. Chem. Phys., 120, 1943 (2004).
32. M. P. Allen, and D. J. Tildesley, Computer Simulation of Liquids, Oxford University Press, Oxford (1990).
33. A. K. Rappe and W. A. Goddard, J. Phys. Chem., 95, 3358 (1991).
34. MSI, Force-field based simulations, San Diego, CA (1997).
35. W. Smith and T. R. Forester, DL_POLY, Daresbury Laboratory, Daresbury (1996).
36. H.-Q. Xiang, K. Tanaka, A. Takahara, and T. Kajiyama, Langmuir, 18, 2223 (2002).
37. A. Markovits and C. Minot, Catal. Lett., 91, 225 (2003).
38. G. Pacchioni, and P. S. Bagus, Phys. Rev. B, 40, 6003 (1989).
39. S. Yuan, Y. Zhang, and Y. Li, Chem. Phys. Lett., 389, 155 (2004).
40. R. Zangi and A. E. Mark, J. Chem. Phys., 120, 7123 (2004).
41. J. O. M. Bockris and A. K. N. Reddy, Modern Electrochemistry, Plenum Press, New York (1973).