Thermodynamic properties and atomistic structure of the dry amorphous silica surface from a reactive force field model

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 15, 2010, Pages

  Cabriolu, Raffaela ^a   Ballone, Pietro ^b  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955402200     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.155432     Document Type: Article

References (85)

1. J. P. Poirier, Introduction to the Physics of the Earth's Interior, 2nd ed. (Cambridge University Press, Cambridge, England, 2000).
2. F. A. Cotton and G. Wilkinson, Inorganic Chemistry, 5th ed. (Wiley, New York, 1988).
3. A. P. Legrand, The Surface Properties of Silicas (Wiley, New York, 1998).
4. V. E. Henrich and P. A. Cox, The Surface Science of Metal Oxides (Cambridge University Press, New York, 1994).
5. V. Bolis, B. Fubini, L. Marchese, G. Martra, and D. Costa, J. Chem. Soc., Faraday Trans. 87, 497 (1991). 10.1039/ft9918700497
6. G. J. Young, J. Colloid Interface Sci. 13, 67 (1958).
7. C. R. Helms and E. H. Poindexter, Rep. Prog. Phys. 57, 791 (1994). 10.1088/0034-4885/57/8/002
8. G. Hochstrasser and J. F. Antonini, Surf. Sci. 32, 644 (1972). 10.1016/0039-6028(72)90192-6
9. C. G. Pantano, Rev. Solid State Sci. 3, 379 (1989).
10. E. J. Friebele, D. L. Griscomb, and T. W. Hickmott, J. Non-Cryst. Solids 71, 351 (1985) 10.1016/0022-3093(85)90306-0
11. D. L. Griscom, J. Non-Cryst. Solids 73, 51 (1985). 10.1016/0022-3093(85) 90337-0
12. O. V. Mazurin, M. V. Streltsina, and T. P. Shvaiko-Shvaikovskaya, Handbook of Glass Data, Part A: Silica Glass and Binary Silicate Glasses (Elsevier, Amsterdam, 1983)
13. J. Mizele, J. L. Dandurand, and J. Schott, Surf. Sci. 162, 830 (1985). 10.1016/0039-6028(85)90986-0
14. R. B. Laughlin, J. D. Joannopoulos, C. A. Murray, K. J. Hartnett, and T. J. Greytak, Phys. Rev. Lett. 40, 461 (1978). 10.1103/PhysRevLett.40.461
15. R. Dupree and R. F. Pettifer, Nature (London) 308, 523 (1984) 10.1038/308523a0
16. R. F. Pettifer, R. Dupree, I. Farnan, and U. Sternberg, J. Non-Cryst. Solids 106, 408 (1988) 10.1016/0022-3093(88)90299-2
17. D. R. Kinney, I.-S. Chuang, and G. E. Maciel, J. Am. Chem. Soc. 115, 6786 (1993). 10.1021/ja00068a041
18. D. A. Payne, K. S. W. Sing, and D. H. Turk, J. Colloid Interface Sci. 43, 287 (1973). 10.1016/0021-9797(73)90376-7
19. N. O. Lemcoff and K. S. W. Sing, J. Colloid Interface Sci. 61, 227 (1977). 10.1016/0021-9797(77)90385-X
20. R. B. Laughlin and J. D. Joannopoulos, Phys. Rev. B 17, 4922 (1978). 10.1103/PhysRevB.17.4922
21. V. A. Bakaev, Phys. Rev. B 60, 10723 (1999) 10.1103/PhysRevB.60.10723
22. V. A. Bakaev and W. A. Steele, J. Chem. Phys. 111, 9803 (1999) 10.1063/1.480317
23. V. A. Bakaev, W. A. Steele, T. Bakaeva, and C. G. Pantano, J. Chem. Phys. 111, 9813 (1999). 10.1063/1.480329
24. S. Iarlori, D. Ceresoli, M. Bernasconi, D. Donadio, and M. Parrinello, J. Phys. Chem. B 105, 8007 (2001). 10.1021/jp010800b
25. D. Ceresoli, M. Bernasconi, S. Iarlori, M. Parrinello, and E. Tosatti, Phys. Rev. Lett. 84, 3887 (2000). 10.1103/PhysRevLett.84.3887
26. A. Rimola and P. Ugliengo, J. Chem. Phys. 128, 204702 (2008). 10.1063/1.2929827
27. F. Zipoli, D. Donadio, and M. Bernasconi, J. Phys.: Condens. Matter 20, 224011 (2008) 10.1088/0953-8984/20/22/224011
28. F. Zipoli, T. Laino, A. Laio, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 124, 154707 (2006). 10.1063/1.2187485
29. L. V. Woodcock, C. A. Angell, and P. Cheeseman, J. Chem. Phys. 65, 1565 (1976). 10.1063/1.433213
30. S. H. Garofalini, J. Chem. Phys. 78, 2069 (1983). 10.1063/1.444927
31. S. H. Garofalini, J. Non-Cryst. Solids 120, 1 (1990). 10.1016/0022-3093(90)90184-N
32. S. M. Levine and S. H. Garofalini, J. Chem. Phys. 86, 2997 (1987). 10.1063/1.452054
33. B. P. Feuston and S. H. Garofalini, J. Chem. Phys. 91, 564 (1989) 10.1063/1.457440
34. B. P. Feuston and S. H. Garofalini, J. Appl. Phys. 68, 4830 (1990). 10.1063/1.346142
35. S. Tsuneyuki, M. Tsukada, H. Aoki, and Y. Matsui, Phys. Rev. Lett. 61, 869 (1988). 10.1103/PhysRevLett.61.869
36. B. W. H. van Beest, G. J. Kramer, and R. A. van Santen, Phys. Rev. Lett. 64, 1955 (1990). 10.1103/PhysRevLett.64.1955
37. P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjö, Phys. Rev. B 41, 12197 (1990) 10.1103/PhysRevB.41.12197
38. A. Nakano, R. K. Kalia, and P. Vashishta, J. Non-Cryst. Solids 171, 157 (1994) 10.1016/0022-3093(94)90351-4
39. A. Nakano, L. Bi, R. K. Kalia, and P. Vashishta, Phys. Rev. B 49, 9441 (1994). 10.1103/PhysRevB.49.9441
40. E. Demiralp, T. Cagin, and W. A. Goddard III, Phys. Rev. Lett. 82, 1708 (1999). 10.1103/PhysRevLett.82.1708
41. P. Tangney and S. Scandolo, J. Chem. Phys. 117, 8898 (2002). 10.1063/1.1513312
42. D. J. Cole, M. C. Payne, G. Csányi, S. M. Spearing, and L. Colombi Ciacchi, J. Chem. Phys. 127, 204704 (2007). 10.1063/1.2799196
43. M. I. Trioni, A. Bongiorno, and L. Colombo, J. Non-Cryst. Solids 220, 164 (1997). 10.1016/S0022-3093(97)00302-5
44. A. Roder, W. Kob, and K. Binder, J. Chem. Phys. 114, 7602 (2001). 10.1063/1.1360257
45. M. Wilson and T. R. Walsh, J. Chem. Phys. 113, 9180 (2000) 10.1063/1.1320056
46. T. R. Walsh, M. Wilson, and A. P. Sutton, J. Chem. Phys. 113, 9191 (2000). 10.1063/1.1320057
47. N. Mousseau and G. T. Barkema, Curr. Opin. Solid State Mater. Sci. 5, 497 (2001). 10.1016/S1359-0286(02)00005-0
48. C. Mischler, W. Kob, and K. Binder, Comput. Phys. Commun. 147, 222 (2002). 10.1016/S0010-4655(02)00250-3
49. See, for instance, the ab initio simulation of the hydroxilated silica surface in F. Tielens, C. Gervais, J.-F. Lambert, F. Mauri, and D. Costa, Chem. Mater. 20, 3336 (2008). 10.1021/cm8001173
50. P. N. Keating, Phys. Rev. 145, 637 (1966). 10.1103/PhysRev.145.637
51. F. Wooten, K. Winer, and D. Weaire, Phys. Rev. Lett. 54, 1392 (1985) 10.1103/PhysRevLett.54.1392
52. F. Wooten and D. Weaire, Solid State Phys. 40, 1 (1987). 10.1016/S0081-1947(08)60689-X
53. R. L. C. Vink and G. T. Barkema, Phys. Rev. B 67, 245201 (2003). 10.1103/PhysRevB.67.245201
54. S. von Alfthan, A. Kuronen, and K. Kaski, Phys. Rev. B 68, 073203 (2003). 10.1103/PhysRevB.68.073203
55. D. I. Grimley, A. C. Wright, and R. N. Sinclair, J. Non-Cryst. Solids 119, 49 (1990) 10.1016/0022-3093(90)90240-M
56. A. C. Wright, R. A. Hulme, D. I. Grimley, R. N. Sinclair, S. W. Martin, D. L. Price, and F. L. Galeener, J. Non-Cryst. Solids 129, 213 (1991). 10.1016/0022-3093(91)90098-Q
57. S. Susman, K. J. Volin, D. L. Price, M. Grimsditch, J. P. Rino, R. K. Kalia, P. Vashishta, G. Gwanmesia, Y. Wang, and R. C. Liebermann, Phys. Rev. B 43, 1194 (1991). 10.1103/PhysRevB.43.1194
58. R. L. C. Vink and G. T. Barkema, Phys. Rev. Lett. 89, 076405 (2002). 10.1103/PhysRevLett.89.076405
59. Y.-H. Tu, J. Tersoff, G. Grinstein, and D. Vanderbilt, Phys. Rev. Lett. 81, 4899 (1998). 10.1103/PhysRevLett.81.4899
60. R. Cabriolu, M. G. Del Pópolo, and P. Ballone, Phys. Chem. Chem. Phys. 11, 10820 (2009). 10.1039/b913358e
61. E. Bourova and P. Richet, Geophys. Res. Lett. 25, 2333 (1998) 10.1029/98GL01581
62. L. Huang and J. Kieffer, Phys. Rev. Lett. 95, 215901 (2005). 10.1103/PhysRevLett.95.215901
63. Y.-H. Tu and J. Tersoff, Phys. Rev. Lett. 84, 4393 (2000). 10.1103/PhysRevLett.84.4393
64. S. L. Chan and S. R. Elliott, J. Phys.: Condens. Matter 4, 1269 (1992). 10.1088/0953-8984/4/5/007
65. A. F. Wright and A. J. Leadbetter, Philos. Mag. 31, 1391 (1975). 10.1080/00318087508228690
66. S. Coh and D. Vanderbilt, Phys. Rev. B 78, 054117 (2008). 10.1103/PhysRevB.78.054117
67. H. Kimizuka, H. Kaburaki, and Y. Kogure, Phys. Rev. Lett. 84, 5548 (2000). 10.1103/PhysRevLett.84.5548
68. A. Polian, D. Vo-Thanh, and P. Richet, Europhys. Lett. 57, 375 (2002). 10.1209/epl/i2002-00470-4
69. B. A. Auld, Acoustic Fields and Waves in Solids (Wiley, New York, 1973), Vol. 1, p. 368.
70. V. G. Zubov and M. M. Firsova, Kristallografiya 7, 469 (1962)
71. V. G. Zubov and M. M. Firsova, [Sov. Phys. Crystallogr. 7, 374 (1962)]
72. I. Ohno, J. Phys. Earth 43, 157 (1995).
73. G. T. Barkema and N. Mousseau, Phys. Rev. Lett. 77, 4358 (1996) 10.1103/PhysRevLett.77.4358
74. N. Mousseau and G. T. Barkema, Phys. Rev. E 57, 2419 (1998). 10.1103/PhysRevE.57.2419
75. P. Richet, Y. Bottinga, L. Denielou, J. P. Petitet, and C. Tequi, Geochim. Cosmochim. Acta 46, 2639 (1982). 10.1016/0016-7037(82)90383-0
76. G. Brebec, R. Seguin, C. Sella, J. Bevenot, and J. C. Martin, Acta Metall. 28, 327 (1980). 10.1016/0001-6160(80)90168-6
77. H. F. Wolf, Semiconductors (Wiley Interscience, New York, 1971), p. 21.
78. A. Zangwill, Physics at Surfaces (Cambridge University Press, Cambridge, England, 1988).
79. J. D. Stevenson and P. G. Wolynes, J. Chem. Phys. 129, 234514 (2008). 10.1063/1.3041651
80. P. Ballone and S. Rubini, Phys. Rev. Lett. 77, 3169 (1996) 10.1103/PhysRevLett.77.3169
81. P. Ballone and S. Rubini, Surf. Sci. 342, L1116 (1995). 10.1016/0039-6028(95)00850-0
82. C. Vree and S. G. Mayr, New J. Phys. 12, 023001 (2010). 10.1088/1367-2630/12/2/023001
83. J. Toner and D. P. DiVincenzo, Phys. Rev. B 41, 632 (1990) 10.1103/PhysRevB.41.632
84. S. Scheidl, Phys. Rev. Lett. 75, 4760 (1995) 10.1103/PhysRevLett.75.4760
85. D. Cule and Y. Shapir, Phys. Rev. Lett. 74, 114 (1995). 10.1103/PhysRevLett.74.114