ReaxFFSiO reactive force field for silicon and silicon oxide systems

Journal of Physical Chemistry A

Volumn 107, Issue 19, 2003, Pages 3803-3811

  Van Duin, Adri C T ^a   Strachan, Alejandro ^b   Stewman, Shannon ^b   Zhang, Qingsong ^b   Xu, Xin ^b   Goddard III, William A ^b  

^a NEWCASTLE UNIVERSITY   (United Kingdom)

^b California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; CONDENSATION; CRYSTAL STRUCTURE; EQUATIONS OF STATE OF SOLIDS; HYDROCARBONS; HYDROLYSIS; QUANTUM THEORY; SILICA; SILICON;

ENERGY BARRIERS; QUANTUM CHEMICAL CALCULATIONS; REACTIVE FORCE FIELD;

INTERFACES (MATERIALS);

EID: 0037714495     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0276303     Document Type: Article

References (45)

1. Sander, M. J.; Leslie, M.; Catlow, C. R. A. J. Chem. Soc. Chem. Commun. 1984, 1271.
2. Tsuneyuki, S.; Tsukada, M.; Aoki, H.; Matsui, Y. Phys. Rev. Lett. 1988, 61, 869.
3. Kramer, G. J.; Farragher, N. P.; van Beest, B. W. H.; van Santen, R. A. Phys. Rev. B 1991, 43, 5068.
4. Nicholas, J. B.; Hopfinger, A. J.; Trouw, F. R.; Iton, L. E. J. Am. Chem. Soc. 1991, 113, 4792-4800.
5. Burchart, E. D.; Verheij, V. A.; van Bekkum, H.; van de Graaf, B. Zeolites 1992, 12, 183.
6. Belonoshko, A. B.; Dubrovinsky, L. S. Geochim. Cosmochim. Acta 1995, 59, 1883.
7. Ermoshin, V. A.; Smirnov, K. S.; Bougeard, D. Chem. Phys. 1996, 202, 53-61.
8. Blake, N. P.; Weakliem, P. C.; Metiu, H. J. Phys. Chem. B 1998, 102, 67.
9. Demiralp, E.; Cagin, T.; Goddard, W. A. Phys. Rev. Lett. 1999, 82, 1708.
10. Tsuneyuki, S.; Matsui, Y.; Aoki, H. Nature 1989, 339, 209.
11. Geidel, E.; Bohlig, H.; Birner, P. Z. Phys. Chem. 1991, 171, 121.
12. Smirnov, K. S.; Thibault-Starzyk, F. J. Phys. Chem. B 1999, 103, 8595.
13. Ermoshin, V. A.; Engel, V. J. Phys. Chem. A 1999, 103, 5116.
14. Rappé, A. K.; Goddard, W. A. J. Phys. Chem. 1991, 95, 3358.
15. Mortier, W. J.; Ghosh, S. K.; Shankar, S. J. J. Am. Chem. Soc. 1986, 108, 4315.
16. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396.
17. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64 1045.
18. Perdew, J. P.; Burke, K.; Ernserhof, M. Phys. Rev. Lett. 1996, 77, 3865.
19. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
20. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 46, 6671.
21. van Duin, A. C. T.; Baas, J. M. A.; van de Graaf, B. J. Chem. Soc., Faraday Trans. 1994, 90, 2881.
22. See our web-site http://www.wag.caltech.edu/publications/papers/.
23. Hwang, G. S.; Goddard, W. A. III. Phys. Rev. B To be published.
24. de Vos Burchart, E. Studies on Zeolites: Molecular Mechanics, Framework Stability, and Crystal Growth. Ph.D. Thesis, Delft University of Technology, Delft, The Netherlands, 1992.
25. Navrotsky, A. Rev. Mineral. 1994, 29, 309.
26. Spackman, M. A.; Hill, R. J.; Gibbs, G. V. Phys. Chem. Minerals 1987, 14, 139.
27. Handbook of Chemistry and Physics 2000/2001; CRC Press: Boca Raton, FL, 2001.
28. Liu, L. G.; Bassett, W. A.; Takahashi, T. J. Geophys. Res. 1974, 79, 1160.
29. Bassett, W. A.; Barnett, J. D. Phys. Earth Planet. Inter. 1970, 3, 54.
30. Tsuchida, Y.; Yagi, T. Nature (London) 1989, 340, 217.
31. Levien, L.; Prewitt, C. T.; Weidner, D. J. Am. Mineralog. 1980, 65, 920.
32. Glinnemann, J.; King, H. E., Jr.; Schulz, H.; Hahn, Th.; Laplaca, S. J.; Dacol, F. Z. Kris. 1992, 198, 177.
33. Hazen, R. M.; Finger, L. W.; Hemley, R. J.; Mao, H. K. Solid State Commun. 1989, 72, 507.
34. Liu, F.; Garofalini, S. H.; King-Smith, D.; Vanderbilt, D. Phys. Rev. B 1994, 49, 12528.
35. Rignanese, G.-M.; Michenaud, J.-P.; Gonze, X. Phys. Rev. B 1996, 53, 4488.
36. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. J. Chem. Phys. 1984, 81, 3684.
37. Chu, A. X.; Beall Fowler, W. Phys. Rev. B 1990, 41, 5061.
38. Pasquarello, A.; Hybertsen, M. S.; Car, R Phys. Rev. Lett. 1995, 74, 1024.
39. Yamasaki, T.; Kaneta, C.; Uchiyama, T.; Uda, T.; Terakura, K. Phys. Rev. B 2001, 63, 115314.
40. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
41. Maple, J. R.; Hwang, M.-J.; Stockfish, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162.
42. Dillen, J. L. M. J. Comput. Chem. 1990, 11, 1125.
43. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. J. Phys. Chem. 1990, 94, 868.
44. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
45. Pophristic, V.; Goodman, L J. Chem. Phys. 2001, 115, 5132.