Ab initio molecular dynamics simulation of methanol adsorbed in chabazite

Chemical Physics Letters

Volumn 266, Issue 3-4, 1997, Pages 397-402

  Haase, Frank ^a   Sauer, Joachim ^a   Hutter, Jürg ^b  

^a Max Planck Institute for Molecular Genetics and Max Planck Unit for the Science of Pathogens   (Germany)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031588675     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00006-7     Document Type: Article

References (27)

1. [1] S.L. Meisel, J.P. McCullogh, C.H. Lechthaler and P.B. Weisz Chem. Techn. 6 (1976) 86.
2. [2] J. Sauer, C. Kölmel, F. Haase and R. Ahlrichs, in: Proc. 9th Inter. Zeolite Conf. (Montreal, Canada, 1992), Vol. II, eds. R. von Ballmoos et al. (Butterworth-Heinemann, London, 1993) p. 679.
3. [3] J.D. Gale, C.R.A. Catlow and J.R. Carruthers, Chem. Phys. Lett. 216 (1993) 155.
4. [4] F. Haase, J. Sauer, J. Phys. Chem. 98 (1994) 3083.
5. [5] S.R. Blaszkowski and R. van Santen, J. Phys. Chem. 99 (1995) 11728.
6. [6] F. Haase and J. Sauer, J. Am. Chem. Soc. 117 (1995) 3780.
7. [7] G. Galli and M. Parrinello, in: Computer Simulations in Material Science (Kluwer, Dordrecht, 1991) pp. 283-304.
8. [8] E. Nusterer, P.E. Blöchl and K. Schwarz, Angew. Chem. Intern. Ed. 35 (1996) 175.
9. [9] E. Nusterer, P.E. Blöchl and K. Schwarz, Chem. Phys. Lett. 253 (1996) 448.
10. [10] L. Yuen, S.I. Zones, T.V. Harris, E.J. Gallegos and A. Auroux, Microporous Mater. 2 (1994) 105.
11. [11] R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem, 100 (1996) 11688.
12. [12] R. Shah, J.D. Gale and M.C. Payne, Science 271 (1996) 1395.
13. [13] CPMD Version 3.0, J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, St. Goedecker, M. Parrinello, M. Tuckerman, MPI für Festkörper forschung Stuttgart und IBM Research 1990-1996.
14. [14] B.G. Dick and A.W. Overhauser, Phys. Rev. 112 (1958) 90.
15. [15] K.-P. Schröder and J. Sauer, J. Phys. Chem. 100 (1996) 11043.
16. [16] J.P. Perdew and Y. Wang, Phys. Rev. B 33 (1986) 8800.
17. [17] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46 (1992) 6671.
18. [18] J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
19. [19] D. Vanderbilt, Phys. Rev. B 41 (1990) 7892
20. [20] G.B. Bachelet, D.R. Hamann and M. Schlüter, Phys. Rev. B 26 (1982) 4199.
21. [21] R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471.
22. [22] J. Hutter, M. Tuckerman and M. Parrinello, J. Chem. Phys. 102 (1995) 859.
23. [23] S. Nosé, Mol. Phys. 52 (1984) 255.
24. [24] W.G. Hoover, Phys. Rev. A 31 (1985) 1695.
25. [25] R.N. Barnett and U. Landman, Phys. Rev. B 48 (1993) 2081.
26. [26] R.W. Hockney, Methods Comput. Phys. 9 (1970) 136.
27. [27] J.W. Eastwood and D.R.K. Brownrigg , J. Comput. Phys. 32 (1979) 24.