Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of α-Fe2O3

Surface Science

Volumn 385, Issue 2-3, 1997, Pages 217-239

  Wasserman, E ^a   Rustad, J R ^a   Felmy, A R ^a   Hay, B P ^a   Halley, J W ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b University of Minnesota ^*  (United States)

Author keywords

Computer simulations; Iron oxide; Low index single crystal surfaces; Molecular dynamics; Single crystal surfaces; Surface relaxation and reconstruction

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; GAS ADSORPTION; HYDROGEN BONDS; HYDROXYLATION; MOLECULAR DYNAMICS; POLARIZATION; SINGLE CRYSTALS; SURFACE STRUCTURE; SURFACE TREATMENT;

EWALD METHOD; HEMATITE; LOW INDEX SINGLE CRYSTALS; SURFACE RECONSTRUCTION;

IRON OXIDES;

EID: 0031199578     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)00144-1     Document Type: Article

References (51)

1. M.R. Philpott, J.N. Glosli, S.B. Zhu, Surf. Sci. 335 (1995) 422.
2. J.R. Rustad, B.P. Hay, Geochim. Cosmochim. Acta 59 (1995) 1251.
3. J.R. Rustad, A.R. Felmy, B.P. Hay, Geochim. Cosmochim. Acta 60 (1996) 1563.
4. J. Leckner, Physica A 176 (1991) 485.
5. L. Greengard, V. Rokhlin, J. Comput. Phys. 73 (1987) 325.
6. D.E. Parry, Surf. Sci. 49 (1975) 433.
7. D.M. Heyes, Phys. Rev. B 30 (1984) 2182.
8. Y.-J. Rhee, J.W. Halley, J. Hautman, A. Rahman, Phys. Rev. B 40 (1989) 36.
9. J. Hautman, M.L. Klein, Mol. Phys. 75 (1992) 379.
10. D.J. Tildesley, in: M.P. Allen, D.J. Tildesley (Eds.), Computer Simulation in Chemical Physics, Kluwer Academic, Dordecht, 1993, pp. 23-47.
11. P. Barnes, J. Finney, J. Nicholas, J. Quinn, Nature 282 (1979) 459.
12. M.G. Nooney, T.S. Murrell, J.C. Corneille, D.A. Wood, D.W. Goodman, Proceedings of 42nd AVS National Symposium 235, American Vacuum Society, 1995.
13. S.W. deLeeuw, J.W. Perram, E. Smith, Proc. Roy. Soc. London A 373 (1980) 27.
14. J.W. Halley, J.R. Rustad, A. Rahman, J. Chem. Phys. 98 (1993) 4110.
15. W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes, Cambridge University Press, New York, 1986, p. 818.
16. V. Barron, M. Herruzo, J. Torrent, Soil Sci. Am. J. 52 (1988) 647.
17. C. Colombo, V. Barron, J. Torrent, Geochim. Cosmochim. Acta 58 (1994) 1261.
18. C.H. Rochester, S.A. Topham, J. Chem. Soc. Faraday Trans. 75 (1979) 1073.
19. N.J. Reeves, S. Mann, J. Chem. Soc. Faraday Trans. 87 (1991) 3875.
20. U. Schwertmann, Iron in Soils and Clay Minerals, Reidel Publishing, Bad Windsheim, 1984, pp. 203-250.
21. U. Schwertmann, R.M. Cornell, Iron Oxides in the Laboratory, VCH, Weinheim, 1991, p. 137.
22. R.L. Parfitt, J.D. Russell, V.C. Farmer, J. Chem. Soc. Faraday Trans. I 72 (1975) 1082.
23. R.L. Kurtz, V.E. Henrich, Surf. Sci. 129 (1983) 345.
24. V. Henrich, P.A. Cox, Surface Science of Metal Oxides, Cambridge University Press, Cambridge, 1994.
25. M. Gautier-Soyer, M. Pollack, M. Henriot, M.J. Guittet, Surf. Sci. 112 (1996) 352.
26. C.M. Eggleston, M.F. Hochella, Am. Mineral. 77 (1992) 911.
27. C. Pisani, M.C.R.D.C. Roetti, Prog. Surf. Sci. 25 (1987) 119.
28. W.C. Mackrodt, R.J. Davey, S.N. Black, R. Docherty, J. Cryst. Growth 80 (1987) 441.
29. M. Causa, R. Dovesi, C. Pisani, C. Roetti, Surf. Sci. 215 (1989) 259.
30. J. Guo, D.E. Ellis, D.J. Lam, Phys. Rev. B 45 (1992) 13647.
31. I. Manassidis, A.D. Vita, M.J. Gillan, Surf. Sci. 285 (1993) L517.
32. W.C. Mackrodt, Phil. Trans. Roy Soc. London A 341 (1992) 301.
33. T.J. Godin, J.P. Lafemina, Phys. Rev. B 49 (1994) 7691.
34. T. Zoltai, J.H. Stout, Mineralogy Concepts and Principles, Burgess Publishing, Minneapolis, 1984.
35. G.E. Brown Jr., in: M.F. Hochella, A.F. White (Eds.), Mineral-Water Interface Geochemistry, Vol. 23 of Reviews in Mineralogy, Mineralogical Society of America, Washington, DC, 1990, pp. 177-248.
36. G. Busca, V. Lorenzelli, React. Kinet. Catal. Lett. 15 (1980) 273.
37. J.R. Rustad, B.P. Hay, J.W. Halley, J. Chem. Phys. 102 (1995) 427.
38. J.R. Rustad, A.R. Felmy, B.P. Hay, Geochim. Cosmochim. Acta 60 (1996) 1553.
39. C.H. Bennett, in: A.S. Nowick, J.J. Burton (Eds.), Diffusion in Solids, Recent Developments, Academic Press, New York, 1975, p. 73.
40. W.C. Mackrodt, R.J. Davey, S.N. Black, J. Cryst. Growth 80 (1987) 441.
41. A.S. Gibson, J.P. Lafemina, in: P.V. Brady (Ed.), Physics and Chemistry of Mineral Surfaces, CRC, Boca Raton, 1996, pp. 1-62.
42. S.S. Xantheas, J. Chem. Phys. 102 (1994) 4505.
43. K. Laasonen, M. Parrinello, R. Car, C.Y. Lee, D. Vanderbilt, Chem. Phys. Lett. 207 (1993) 208.
44. G. Corongiu, R. Kelterbaum, E. Kochanski, J. Phys. Chem. 99 (1995) 8038.
45. S.S. Xantheas, J. Am. Chem. Soc. 117 (1995) 10373.
46. P.A. Johnsson, C.M. Eggleston, M.F. Hochella, Am. Mineral. 76 (1991) 1442.
47. A.J. Davenport, Proceedings of 42nd AVS National Symposium 235, American Vacuum Society, 1995.
48. D. Langmuir, Am. J. Science 271 (1971) 147.
49. A. Ferrier, Rev. Chimie minerale 3 (1966) 587.
50. J. Als-Nielsen, in: G.S. Brown, D.E. Moncton (Eds.), Handbook on Syncrotron Radiation, vol. 3, North-Holland, Amsterdam, 1991.
51. R.P. Chiarello, N.C. Sturchio, Geochim. Cosmochim. Acta 59 (1995) 4557.