Molecular-dynamics simulation of structures and dynamics of n-butane adlayers on Pt (111)

Surface Science

Volumn 389, Issue 1-3, 1997, Pages 88-102

  Raut, J S ^a   Sholl, D S ^a   Fichthorn, K A ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Alkenes; Computer simulations; Equilibrium thermodynamics and statistical mechanics; Molecular dynamics; Physical adsorption; Platinum; Single crystal surfaces; Solid gas interfaces; Surface diffusion; Surface thermodynamics

Indexed keywords

ACTIVATION ENERGY; BUTANE; DIFFUSION IN SOLIDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PHASE INTERFACES; PLATINUM; SINGLE CRYSTALS; STATISTICAL MECHANICS; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES;

VELOCITY AUTOCORRELATION FUNCTIONS;

GAS ADSORPTION;

EID: 0031556672     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)80029-5     Document Type: Article

References (31)

1. A.G. Naumovets, Y.S. Vedula, Surf. Sci. Rep. 4 (1985) 365.
2. R. Gomer, Rep. Prog. Phys. 53 (1990) 917.
3. T.A. Nissila, S.C. Ying, Prog. Surf. Sci. 39 (1992) 227.
4. D. Huang, P.G. Balan, K.A. Fichthorn, Mol. Simulation 13 (1994) 285.
5. K.A. Fichthorn, P. Balan, Y. Chen, Surf. Sci. 317 (1994) 37.
6. D. Huang, Y. Chen, K.A. Fichthorn, J. Chem. Phys. 101 (1994) 11021.
7. L.E. Firment, G.A. Somorjai, J. Chem. Phys. 66 (1977) 2901.
8. M.A. Chesters, P. Gardner, E.M. McCash, Surf. Sci. 209 (1989) 89.
9. A. Cassuto, M. Mane, J. Jupille, Surf. Sci. 249 (1991) 8.
10. E.P. Gilbert, J.W. White, T.J. Senden, Chem. Phys. Lett. 227 (1994) 443.
11. K.W. Herwig, J.C. Newton, H. Taub, Phys. Rev. B 50 (1994) 287.
12. S. Leggetter, D.J. Tildesley, Ber. Bunsenges. Phys. Chem. 94 (1990) 285.
13. S. Leggetter, D.J. Tildesley, Mol, Phys. 68 (1989) 519.
14. D. Fuhrmann, Ch. Wöll, Surf. Sci 368 (1996) 20.
15. M.J. Hostetler, W.L. Manner, R.G. Nuzzo, G.S. Girolami, J. Phys. Chem. 99 (1995) 15269.
16. G.H. Peters, D.J. Tildesley, Langmuir 12 (1996) 1557.
17. F.Y. Hansen, H. Taub, Phys. Rev, Lett. 69 (1992) 652.
18. D.L. Meixner, S.M. George, Surf. Sci. 297 (1993) 27.
19. M.V. Arena, A.A. Deckert, S.M. George, Surf. Sci. 241 (1991) 369.
20. J.L. Brand, M.V. Arena, A.A. Deckert, S.M. George, J. Chem. Phys. 92 (1990) 5136.
21. M.V. Arena, A.A. Deckert, J.L. Brand, S.M. George, J. Phys. Chem. 94 (1990) 6792.
22. E.D. Westre, M.V. Arena, A.A. Deckert, J.L. Brand, S.M. George, Surf. Sci. 233 (1990) 293.
23. P. Balan, M.Sc. dissertation, Pennsylvania State University, 1993.
24. J.P. Ryckaert, A. Bellemans, Faraday Discuss. Chem. Soc. 66 (1978) 95.
25. C.R.A. Callow, S.C. Parker, M.P. Allen, Computer modelling of fluids, Polymers and Solids, NATO ASI Series C, Kluwer, 1990.
26. P. van der Ploeg, H.J.C. Berendsen, Mol. Phys. 85 (1986) 1613.
27. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
28. J.S. Raut, M.Sc. dissertation, Pennsylvania State University, 1993.
29. D. Chandler, Introduction to Modern Statistical Mechanics, Oxford University Press, New York, 1987.
30. R. Kutner, Phys. Lett. 81 (1981) 239.
31. T.K. Xia, U. Landman, J. Chem. Phys. 101 (1994) 2498.