Modeling of surface processes as exemplified by hydrocarbon reactions

Chemical Reviews

Volumn 96, Issue 4, 1996, Pages 1327-1341

  Garrison, Barbara J ^a   Kodali, Prasad B S ^a   Srivastava, Deepak ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001700105     PISSN: 00092665     EISSN: None     Source Type: Journal    
DOI: 10.1021/cr9502155     Document Type: Article

References (144)

1. Dawnkaski, E. J.; Srivastava, D.; Garrison, B. J. J. Chem. Phys. 1996, 104, 5997.
2. Somorjai, G. A. Chemistry in Two Dimensions: Surfaces Cornell University Press: Ithaca, NY, 1981.
3. Brenner, D. W.; Robertson, D. H.; Carty, R. L.; Srivastava, D.; Garrison, B. J. Mater. Res. Soc. Symp. Proc. 1992, 278, 255.
4. Garrison, B. J.; Dawnkaski, E. J.; Srivastava, D.; Brenner, D. W. Science 1992, 255, 835.
5. Pandey, K. C. Phys. Rev. B 1982, 25, 4338.
6. Davidson, B. N.; Pickett, W. E. Phys. Rev. B 1994, 49, 11253.
7. Brenner, D. W.; Dunlap, B. I.; Mintmire, J. W.; Mowrey, R. C.; White, C. T. New Diamond Science and Technology Proceedings of the Second International Conference on New Diamond Science and Technology; Messier, R., Glass, J. T., Eds.; MRS International Conference Proceedings Series; Materials Research Society: Pittsburgh, 1991; p 39.
8. Zhigilei, L.; Srivastava, D.; Garrison, B. J. unpublished results.
9. Cooks, R. G.; Ast, T.; Mabud, Md. A. Int. J. Mass Spectron. Ion Processes 1990, 100, 209.
10. Sundararaman, V. Honors Thesis, Penn State University, 1995.
11. Winograd, N.; Garrison, B. J. Methods of Surface Characterization; Czanderna, A. W., Hercules, D. M., Eds.; Plenum Press: New York, 1991; Vol. 2, p 45.
12. Taylor, R. S.; Garrison, B. J. Langmuir 1995, 11, 1220.
13. Harrison, J. A.; Brenner, D. W. J. Am. Chem. Soc. 1994, 116, 10399.
14. Schnieder, L.; Seekamp-Rahn, K.; Borkowski, J.; Wrede, E.; Welge, K. H.; Aoiz, F. J.; Bañares, L.; D'Mello, M. J.; Herroro, V. J.; Sáez Rábanos, V.; Wyatt, R. E. Science 1995, 269, 207 and references therein.
15. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
16. Garrison, B. J. Chem. Soc. Rev. 1992, 21, 155.
17. Harrison, D. E., Jr. CRC Crit. Rev. Solid State Mater. Sci. 1988, 14, 51.
18. McCreery, J. H.; Wolken, G., Jr. J. Chem. Phys. 1975, 63, 2340.
19. McCreery, J. H.; Wolken, G., Jr. Chem. Phys. Lett. 1976, 39, 478.
20. McCreery, J. H.; Wolken, G., Jr. J. Chem. Phys. 1976, 65, 1310
21. McCreery, J. H.; Wolken, G., Jr. J. Chem. Phys. 1975, 63, 4072.
22. McCreery, J. H.; Wolken, G., Jr. J. Chem. Phys. 1976, 64, 2845.
23. Elkowitz, A. B.; McCreery, J. H.; Wolken, G., Jr. Chem. Phys. 1976, 17, 423.
24. Adelman, S.; Doll, J. D. J. Chem. Phys. 1974, 61, 4242.
25. Adelman, S.; Doll, J. D. J. Chem. Phys. 1975, 62, 2518.
26. Doll, J. D.; Myers, L. E.; Adelman, S. A. J. Chem. Phys. 1975, 63, 4908.
27. Adelman, S. A.; Doll, J. D. J. Chem. Phys. 1976, 64, 2375.
28. Adelman, S. A.; Garrison, B. J. J. Chem. Phys. 1976, 65, 3751.
29. Garrison, B. J.; Adelman, S. A. Surf. Sci. 1977, 66, 253.
30. DePristo, A. E. Surf. Sci. 1984, 141, 40.
31. Tully, J. C. J. Chem. Phys. 1980, 73, 6333.
32. Shugard, M.; Tully, J. C.; Nitzan, A. J. Chem. Phys. 1977, 66, 2534.
33. Berkowitz, M.; McCammon, J. A. Chem. Phys. Lett. 1982, 90, 215.
34. Lucchese, R. R.; Tully, J. C. Surf. Sci. 1983, 137, 570.
35. Brooks, C. L., III; Karplus, M. J. Chem. Phys. 1983, 79, 6312.
36. The simplest approach for choosing the friction constant is to relate it to the Debye temperature as originally proposed in ref 24.
37. Gibson, J. B.; Goland, A. N.; Milgram, M.; Vineyard, G. H. Phys. Rev. 1960, 120, 1229.
38. Erginsoy, C.; Vineyard, G. H.; Englert, A. Phys. Rev. 1964, 133, A595.
39. Gay, W. L.; Harrison, D. E., Jr. Phys. Rev. 1964, 135, A1780.
40. Harrison, D. E., Jr.; Leeds, R. W.; Gay, W. L. Appl. Phys. 1965, 36, 3154.
41. Harrison, D. E., Jr.; Johnson, J. P., III; Levy, N. S. Appl. Phys. Lett. 1966, 8, 33.
42. Harrison, D. E., Jr.; Levy, N. S.; Johnson, J. P., III; Effron, H. M. J. Appl. Phys. 1968, 39, 3742.
43. Harrison, D. E., Jr. J. Appl. Phys. 1969, 40, 3870.
44. Harrison, D. E., Jr.; Gay, W. L.; Effron, H. M. J. Math. Phys. 1969, 10, 1179.
45. Harrison, D. E., Jr.; Moore, W. L., Jr.; Holcome, H. T. Radiat. Eff. 1973, 17, 167.
46. Harrison, D. E., Jr.; Delaplain, C. B. J. Appl. Phys. 1976, 47, 2252.
47. Harrison, D. E., Jr.; Kelly, P. W.; Garrison, B. J.; Winograd, N. Surf. Sci. 1978, 69, 1440.
48. Garrison, B. J.; Winograd, N.; Harrison, D. E., Jr. J. Chem. Phys. 1978, 69, 1440.
49. Winograd, N.; Garrison, B. J.; Harrison, D. E., Jr. Phys. Rev. Lett. 1978, 41, 1120.
50. Dawnkaski, E. J.; Srivastava, D.; Garrison, B. J. J. Chem. Phys. 1995, 102, 9401.
51. Dawnkaski, E. J.; Srivastava, D.; Garrison, B. J. Chem. Phys. Lett. 1995, 232, 524.
52. Chang, X. Y.; Thompson, D. L.; Raff, L. M. J. Chem. Phys. 1994, 100, 1765.
53. Chu, C. J.; Hauge, R. H.; Margrave, J. L.; D'Evelyn, M. P. Appl. Phys. Lett. 1992, 61, 1393.
54. Garrison, B. J.; Srivastava, D. Annu. Rev. Phys. Chem. 1995, 46, 373.
55. Foiles, S. M.; Baskes, M. I.; Daw, M. S. Phys. Rev. B 1986, 33, 7983.
56. Daw, M. S.; Baskes, M. I. Phys. Rev. B 1984, 29, 6443.
57. Daw, M. S.; Baskes, M. I. Phys. Rev. Lett. 1983, 50, 1285.
58. Stave, M. S.; Sanders, D. E.; Raeker, T. J.; DePristo, A. E. J. Chem. Phys. 1990, 93, 4413.
59. Raeker, T. J.; DePristo, A. E. Int. Rev. Phys. Chem. 1991, 10, 1.
60. Kelchner, C. L.; Halstead, D. M.; Perkins, L. S.; Wallace, N. M.; DePristo, A. E. Surf. Sci. 1994, 310, 425.
61. Stillinger, F. H.; Weber, T. A. Phys. Rev. B 1985, 31, 5262.
62. Tersoff, J. Phys. Rev. Lett. 1986, 56, 632.
63. Tersoff, J. Phys. Rev. B 1988, 38, 9902.
64. Brenner, D. W. Phys. Rev. B 1990, 42, 9458.
65. Brenner, D. W.; Harrison, J. A.; White, C. T.; Colton, R. J. Thin. Solid Films 1991, 206, 220.
66. Woodruff, D. P.; Delchar, T. A. Modern Techniques of Surface Science; Cambridge Univ. Press: Cambridge, 1986; pp 435-37.
67. Zaera, F.; Nernstein, N. J. Am. Chem. Soc. 1994, 116, 4881.
68. Hamers, R. J. Wang, Y. Chem. Rev. 1996, 96, 1261-1290 (this issue).
69. Ulman, A. Chem. Rev. 1996, 96, 1533-1554 (this issue).
70. Barteau, M. A. Chem. Rev. 1996, 96, 1413-1430 (this issue).
71. Brenner, D. W. MRS Bull., in press.
72. Moore, J. W.; Pearson, R. G. Kinetics and Mechanisms: A Study of Homogeneous Chemical Reactions; 3rd ed.; John Wiley and Sons: New York, 1981; p 199 and references therein.
73. Woodward, R. B.; Hoffman, R. The Conservation of Orbital Symmetry; Verlag Chemie: Weinheim, 1970.
74. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
75. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566.
76. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576.
77. Perry, M. D.; Raff, L. M. J. Phys. Chem. 1994, 98, 8128.
78. Perry, M. D.; Raff, L. M. J. Phys. Chem. 1994, 98, 4375.
79. Accary, C.; Barbarat, P.; Hase, W. L.; Haas, K. C. J. Phys. Chem. 1994, 97, 9934.
80. Thomas, R. E.; Rudder, R. A.; Markunas, R. J. J. Vac. Sci. Technol. A 1992, 10, 2451.
81. Koleske, D. D.; Gates, S. M.; Thomas, B. D.; Russell, J. N., Jr.; Butler, J. E. J. Chem. Phys. 1995, 102, 992.
82. The complexities of H2 desorption from Si{001}(2×1) are described: Widdra, W.; Yi, S. I.; Maboudian, R.; Briggs, G. A. D.; Weinberg, W. H. Phys. Rev. Lett. 1995, 74, 2074 and references therein.
83. Frenklach, M.; Spear, K. E. J. Mater. Res. 1988, 3, 133.
84. Huang, D.; Frenklach, M.; Maroncelli, M. J. Phys. Chem. 1988, 92, 6379.
85. Tsuda, M.; Nakajima, M.; Oikawa, S. J. Am. Chem. Soc. 1886, 108, 5780.
86. Peploski, J.; Thompson, D. L.; Raff, L. M. J. Phys. Chem. 1992, 96, 8538.
87. Zhao, X. G.; Carmer, C. S.; Weiner, B.; Frenklach, M. J. Phys. Chem. 1993, 97, 1639.
88. Alfonso, D. R.; Ulloa, S. E. Phys. Rev. B 1993, 48, 12235.
89. Pailthorpe, B. A. J. Appl. Phys. 1991, 70, 543.
90. Angus, J. C.; Hayman, C. C. Science 1988, 241, 913.
91. Schoolcraft, T. A.; Garrison, B. J. J. Am. Chem. Soc. 1991, 113, 8221.
92. Feil, H.; Dieleman, J.; Garrison, B. J. J. Appl. Phys. 1993, 74, 1303.
93. Feil, H. Appl. Phys. 1992, A55, 554.
94. Barone, M. E.; Graves, D. B. J. Appl. Phys. 1995, 77, 1263.
95. Harris, S. J.; Goodwin, D. G. J. Phys. Chem. 1993, 97, 23.
96. Musgrave, C.; Goddard, W. A.; Harris, S. J. Unpublished work.
97. Garrison, B. J.; Brenner, D. W. Private communication.
98. Sinnott, S. B.; Colton, R. J.; White, C. T.; Brenner, D. W. Surf. Sci. Lett. 1994, 316, L1055.
99. Drexler, K. E. Nanosystems: Molecular Machinery, Manufacturing and Computation; Wiley: New York, 1992.
100. Miller, S. A.; Riedererer, D. E., Jr.; Cooks, R. G.; Cho, W. R.; Lee, H. W.; Kang, H. J. Phys. Chem. 1994, 98, 245.
101. Somogyi, A.; Kane, T. E.; Ding, J.-M.; Wysocki, V. H. J. Am. Chem. Soc. 1993, 115, 5275.
102. Qinyuan, W.; Hanley, L. J. Phys. Chem. 1993, 97, 2677.
103. Mowrey, R. C.; Brenner, D. W.; Dunlap, B. I.; Mintmire, J. W.; White, C. T. J. Phys. Chem. 1991, 95, 7138.
104. Blaudeck, P.; Frauenheim, Th.; Busmann, H.-G.; Lill, T. Phys. Rev. B. 1994, 49, 11409.
105. Galli, G.; Mauri, F. Phys. Rev. Lett. 1994, 73, 3471.
106. Smith, R.; Webb, R. P. Proc. R. Soc. London 1993, 441, 495.
107. Webb, R.; Smith, R.; Dawnkaski, E.; Garrison, B.; Winograd, N. International Video Journal of Engineering Research 1993, 3, 63 (Gordon & Breech).
108. Beardmore, K.; Smith, R.; Webb, R. P. Model. Simul. Mater. Sci. Eng. 1994, 2, 313.
109. Tersoff, J. Phys. Rev. B 1989, 39, 5566.
110. Beardmore, K.; Smith, R.; Richter, A.; Mertesacker, B. J. Phys. Condens. Matter 1994, 6, 7351.
111. Zhang, B. L.; Wang, C. Z.; Chan, C. T.; Ho, K. M. J. Phys. Chem. 1993, 97, 3134.
112. Williams, E. R.; Jones, G. C., Jr.; Fang, L.; Zare, R. N.; Garrison, B. J.; Brenner, D. W. J. Am. Chem. Soc. 1992, 114, 3207.
113. Smith, R. Proc. R. Soc. London A 1990, 431, 143.
114. Smith, R; Webb, R. P. Nuc. Instrum. Methods Phys. Res. Sect. B 1991, 59/60, 1378.
115. Taylor, R. S.; Garrison, B. J. J. Am. Chem. Soc. 1994, 116, 4465.
116. Taylor, R. S.; Garrison, B. J. Chem. Phys. Lett. 1994, 230, 495.
117. Taylor, R. S.; Brummel, C. L.; Winograd, N.; Garrison, B. J.; Vickerman, J. C. Chem Phys. Lett. 1995, 233, 575.
118. Taylor, R. S.; Garrison, B. J. Int J. Mass Spectrom. Ion Processes 1995, 143, 225.
119. Harrison, J. A.; White, C. T.; Colton, R. J.; Brenner, D. W. J. Phys. Chem. 1993, 97, 6573.
120. Frenklach, M. Phys. Rev. B. 1992, 45, 9455.
121. Frenklach, M. J. Chem. Phys. 1992, 97, 5794.
122. Xing, J.; Scott, H. L. Phys. Rev. B 1993, 48, 4806.
123. Valone, S. M.; Voter, A. F.; Doll, J. D. Surf. Sci. 1985, 155, 687.
124. Truong, T. N.; Hancock, G.;Truhlar, D. Surf. Sci. 1989, 214, 523.
125. Haug, K.; Metiu, H. J. Chem. Phys. 1991, 94, 3251.
126. Chakravarti, C.; Metiu, H. J. Chem. Phys. 1995, 102, 8643.
127. Rick, S. W.; Lynch, D. L.; Doll, J. D. J. Chem. Phys. 1993, 99, 8183.
128. Sroubek, Z.; Zavadil, J.; Kubec, F.; Zdansky, K. Surf. Sci. 1978, 77, 603.
129. Sroubek, Z.; Zdánsky, K.; Zavadil, J. Phys. Rev. Lett. 1980, 45, 580.
130. Garrison, B. J.; Diebold, A. C.; Lin, J.-H.; Sroubek, Z. Surf. Sci. 1983, 124, 461.
131. Lin, J.-H.; Garrison, B. J. J. Vac. Sci. Technol. 1983, A1, 1205.
132. Winograd, N.; El-Maazawi, M.; Maboudian, R.; Postawa, Z.; Bernardo, D. N.; Garrison, B. J. J. Chem. Phys. 1992, 96, 6314; (erratum) 1994, 100, 8557.
133. Bernardo, D. N.; El-Maazawi, M.; Maboudian, R.; Postawa, Z.; Winograd, N.; Garrison, B. J. J. Chem. Phys. 1992, 97, 3846; (erratum) 1994, 100, 8557.
134. Bhatia, R.; Garrison, B. J. J. Chem. Phys. 1994, 100, 8437.
135. Shapiro, M. H.; Fine, J. Nucl. Instrum. Methods Phys. Res., Sect. B 1989, 44, 43.
136. Head-Gordon, M.; Tully, J. C. Phys. Rev. B 1992, 46, 1853.
137. Tully, J. C.; Gomez, M.; Head-Gordon, M. J. Vac. Sci. Technol. 1994, A11, 1914. Head-Gordon, M.; Tully, J. C. Unpublished data.
138. Tully, J. C.; Gomez, M.; Head-Gordon, M. J. Vac. Sci. Technol. 1994, A11, 1914. Head-Gordon, M.; Tully, J. C. Unpublished data.
139. Head-Gordon, M.; Tully, J. C. J. Chem. Phys. 1992, 96, 3939.
140. Springer, C.; Head-Gordon, M.; Tully, J. C. Surf. Sci. 1994, 320, L57.
141. Tully, J. C.; Head-Gordon, M. DIET V. Springer Ser. Surf. Sci. 1993, 31, 150.
142. Li, Y.; Wahnström, G. Phys. Rev. B 1992, 46, 14528.
143. West, T. R. Honors Thesis, Penn State University, 1995. Feldman, K. S. Private communication.
144. West, T. R. Honors Thesis, Penn State University, 1995. Feldman, K. S. Private communication.