A dynamically and kinetically consistent mechanism for adsorption/desorption from Si(100)-2×1

Physical Review B - Condensed Matter and Materials Physics

Volumn 54, Issue 16, 1996, Pages 11803-11817

  Radeke, Michelle R ^a   Carter, Emily A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000063353     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.11803     Document Type: Article

References (85)

1. S. F. Shane, K. W. Kolasinski and R. N. Zare, J. Chem. Phys. 97, 3704 (1992).
2. K. Sinniah, M. G. Sherman, L. B. Lewis, W. H. Weinberg, J. T. Yates, Jr., and K. C. Janda, J. Chem. Phys. 92, 5700 (1990).
3. M. L. Wise, B. G. Koehler, P. Gupta, P. A. Coon and S. M. George, Surf. Sci. 258, 5482 (1991).
4. K. Sinniah, M. G. Sherman, L. B. Lewis, W. H. Weinberg, J. T. Yates, Jr., and K. C. Janda, Phys. Rev. Lett. 62, 567 (1989).
5. U. Höfer, L. Li and T. F. Heinz, Phys. Rev. B 45, 9485 (1992).
6. M. C. Flowers, N. B. H. Jonathan, Y. Liu and A. Morris, J. Chem. Phys. 99, 7038 (1993).
7. C. J. Wu and E. A. Carter, Phys. Rev. B 46, 4651 (1992).
8. A. Vittadini, A. Selloni and M. Casarin, Surf. Sci. Lett. 289, L625 (1993).
9. C. J. Wu, I. V. Ionova and E. A. Carter, Phys. Rev. B 49, 13t488 (1994).
10. P. Nachtigall, K. D. Jordan and K. C. Janda, J. Chem. Phys. 95, 8652 (1991).
11. C. J. Wu and E. A. Carter, Chem. Phys. Lett. 185, 172 (1991).
12. K. W. Kolasinski, S. F. Shane and R. N. Zare, J. Chem. Phys. 96, 3995 (1992).
13. K. W. Kolasinski, S. F. Shane and R. N. Zare, J. Chem. Phys. 95, 5482 (1991).
14. S. F. Shane, K. W. Kolasinski and R. N. Zare, J. Vac. Sci. Technol. A 10, 2287 (1992).
15. S. F. Shane, K. W. Kolasinski and R. N. Zare, J. Chem. Phys. 97, 1520 (1992).
16. S. F. Shane, K. W. Kolasinski and R. N. Zare, J. Chem. Phys. 97, 3704 (1992).
17. M. P. D'Evelyn, Y. L. Yang and L. F. Sutcu, J. Chem. Phys. 96, 852 (1992).
18. J. J. Boland, Phys. Rev. Lett. 67, 1539 (1991).
19. J. J. Boland, J. Vac. Sci. Technol. A 10, 2458 (1992).
20. Y. L. Yang and M. P. D'Evelyn, J. Vac. Sci. Technol. A. 11, 2200 (1993).
21. Z. Jing and J. L. Whitten, J. Chem. Phys. 102, 3867 (1995).
22. P. Nachtigall, K. D. Jordan and C. Sosa, J. Chem. Phys. 101, 8073 (1994).
23. C. J. Wu, I. V. Ionova and E. A. Carter, Surf. Sci. 295, 64 (1993).
24. P. Kratzer, B. Hammer and J. K. Nørskov, Chem. Phys. Lett. 229, 645 (1994).
25. P. Kratzer, B. Hammer and J. K. Nørskov, Phys. Rev. B 51, 13t432 (1995).
26. E. Pehlke and M. Scheffler, Phys. Rev. Lett. 74, 952 (1995).
27. A. Vittadini and A. Selloni, Chem. Phys. Lett. 235, 334 (1995).
28. S. Pai and D. Doren, J. Chem. Phys. 103, 1232 (1995).
29. G. Li, Y.-C. Chang, R. Tsu and J. E. Greene, Surf. Sci. 330, 20 (1995).
30. P. Nachtigall and K. D. Jordan, J. Chem. Phys. 102, 8249 (1995).
31. P. Nachtigall, K. D. Jordan, A. Smith and H. Jónsson, J. Chem. Phys. 104, 148 (1996).
32. P. Bratu, K. L. Kompa and U. Höfer, Chem. Phys. Lett. 251, 1 (1996).
33. P. Bratu and U. Höfer, Phys. Rev. Lett. 74, 1625 (1995).
34. K. W. Kolasinski, W. Nessler, A. de Meijere and E. Hasselbrink, Phys. Rev. Lett. 72, 1356 (1994).
35. K. W. Kolasinski, W. Nessler, K.-H. Bornscheuer and E. Hasselbrink, Surf. Sci. 331, 485 (1995).
36. K. W. Kolasinski, W. Nessler, K.-H. Bornscheuer and E. Hasselbrink, J. Chem. Phys. 101, 7082 (1994).
37. S. F. Shane, K. W. Kolansinski and R. N. Zare, J. Vac. Sci. Technol. A 10, 2287 (1992).
38. S. F. Shane, K. W. Kolasinski and R. N. Zare, J. Chem. Phys. 97, 1520 (1992).
39. S. F. Shane, K. W. Kolasinski and R. N. Zare, J. Chem. Phys. 96, 3995 (1992).
40. Z. Jing, G. Lucovsky and J. L. Whitten, Surf. Sci. Lett. 296, L33 (1993).
41. W. Brenig, A. Gross and R. Russ, Z. Phys. B 96, 231 (1994).
42. P. C. Weakliem, G. W. Smith and E. A. Carter, Surf. Sci. Lett. 232, L219 (1990).
43. P. Bratu and U. Höfer, Phys. Rev. Lett. 74, 1625 (1995).
44. A. Redondo and W. A. Goddard III, J. Vac. Sci. Technol. 21, 344 (1982).
45. C. J. Wu and E. A. Carter, Phys. Rev. B 45, 9065 (1992).
46. A. K. Rappé, T. A. Smedley, and W. A. Goddard III, J. Phys. Chem. 85, 1662 (1981).
47. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
48. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
49. R. Fletcher, Practical Methods of Optimization (Wiley, New York, 1987).
50. I. V. Ionova and E. A. Carter, J. Chem. Phys. 98, 6377 (1993).
51. I. V. Ionova and E. A. Carter, J. Chem. Phys. 103, 5437 (1995).
52. M. Dupuis, A. Marquez, and E. R. Davidson, 'HONDO 95.3 from CHEM-Station' (IBM, Kingston, NY, 1995).
53. P. E. M. Siegbahn, J. Chem. Phys. 74, 1647 (1980).
54. The total error in our method is found by comparing our CASSCF/MRSDCI calculations of the energetics of these gas-phase systems using basis sets described in Sec. VtA, to experimental values (see Table I). In order to understand the origin of our errors, we also estimated the error due solely to our use of ecp's and a finite basis set by comparing these energetics to values obtained using the same level of CASSCF/MRSDCI theory but with a significantly larger basis set [McLean-Chandler basis set for Si including three sets of d functions and a 311++G basis set for H with three sets of p functions denoted as MC-311++G(3d,3p). For basis sets, see A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
55. M. J. Frisch, J. A. Pople and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
56. R. Krishman, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 72, 650 (1980)]. Based on these calculations, we conclude that the use of ecp's and a smaller basis set leads to a <0.1-eV overestimation of the energetics. The error implicit in the MRSDCI level of theory then is the total error in our calculations minus the basis set error.
57. H. K. Moffat, K. F. Jensen and R. W. Carr, J. Phys. Chem. 96, 7695 (1992).
58. J. M. Jasinski, J. Phys. Chem. 90, 555 (1986).
59. B. Rusic and J. Berkowitz, J. Chem. Phys. 95, 2416 (1991).
60. J. I. Steinfield, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics (Prentice-Hall, Englewood Cliffs, NJ 1989).
61. A. Garcia and J. E. Northrup, Phys. Rev. B 48, 17t350 (1993).
62. R. A. Wolkow, Phys. Rev. Lett. 68, 2636 (1992).
63. Z. H. Huang, M. Weimer, R. E. Allen and H. Lim, J. Vac. Sci. Technol. A 10, 974 (1992).
64. R. B. Woodward and R. Hoffman, The Conservation of Orbital Symmetry (Verlag-Chemie, Weinheim, 1970).
65. M. S. Gordon, T. N. Truong and E. K. Bonderson, J. Am. Chem. Soc. 108, 1421 (1986).
66. J. Dzarnoski, S. F. Rickborn, H. E. O'Neal and M. A. Ring, Organometallics 1, 1217 (1982).
67. M. S. Gordon, D. R. Gano, J. S. Binkley and M. J. Frisch, J. Am. Chem. Soc. 108, 2191 (1986).
68. A preliminary account of the work in Secs. VItC and VItD is given in M. R. Radeke and E. A. Carter, Surf. Sci. 355, L289 (1996).
69. R. J. Hamers, R. M. Tromp and J. E. Demuth, Phys. Rev. B 34, 5343 (1986); Ph. Avouris and D. Cahill, Ultramicroscopy 42-44, 838 (1992).
70. A. J. R. da Silva, M. R. Radeke, and E. A. Carter, submitted (1996).
71. Y-S. Park, J-S. Bang and J. Lee, Surf. Sci. 283, 209 (1993).
72. S. Park, J-S. Bang and J. Lee, J. Chem. Phys. 98, 757 (1993).
73. Y. W. Mo, J. Kleiner, M. B. Webb and M. G. Lagally, Phys. Rev. Lett. 66, 1998 (1991).
74. Y. W. Mo, J. Kleiner, M. B. Webb and M. G. Lagally, Surf. Sci. 268, 275 (1992).
75. T. Doi, M. Ichikawa, S. Hosoki and K. Ninomiya, Surf. Sci. 343, 24 (1995).
76. P. Gupta, V. L. Colvin and S. M. George, Phys. Rev. B 37, 8234 (1988).
77. C. C. Cheng, Jr. and J. T. Yates, Phys. Rev. B 43, 4041 (1991).
78. J. J. Boland, Phys. Rev. Lett. 65, 3325 (1990).
79. Y. Wang, M. Shi and J. W. Rabalais, Phys. Rev. B 48, 1678 (1993).
80. S. Ciraci and I. P. Batra, Surf. Sci. 178, 80 (1986).
81. G. A. Reider, U. Höfer and T. F. Heinz, J. Chem. Phys. 94, 4080 (1991).
82. G. Schulze and M. Henzler, Surf. Sci. 124, 336 (1983).
83. B. G. Koehler, C. H. Mak, D. A. Arthur, P. A. Coon and S. M. George, J. Chem. Phys. 89, 1709 (1988).
84. G. A. Reider, U. Höfer and T. F. Heinz, Phys. Rev. Lett. 66, 1994 (1991).
85. Z. Jing and J. L. Whitten, J. Chem. Phys. 102, 3867 (1995).