Diffusion of atomic oxygen on the Si(100) surface

Journal of Physical Chemistry C

Volumn 114, Issue 29, 2010, Pages 12649-12658

  Arora, Pooja ^a   Li, Wei ^b   Piecuch, Piotr ^b   Evans, James W ^a   Albao, Marvin ^a,c   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c UNIVERSITY OF THE PHILIPPINES LOS BAÑOS   (Philippines)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC OXYGEN; BARRIER HEIGHTS; BASIS SETS; CCSD; CLUSTER MODELS; COMPLETELY RENORMALIZED; COUPLED-CLUSTER METHODS; DIFFUSION POTENTIAL; EFFECTIVE CORE POTENTIAL; EIGEN STATE; EMBEDDED CLUSTERS; ENERGY SURFACE; ETCHING PROCESS; LINEAR SCALING; LOCAL CORRELATIONS; NON-ITERATIVE; OXYGEN ATOM; RELATIVE ENERGIES; SI(1 0 0); SI(100) SURFACE; STATIONARY POINTS; ZERO-POINT VIBRATIONAL ENERGIES;

ACTIVATION ENERGY; ATOMS; DIFFUSION; ETCHING; MECHANICS; MOLECULAR ORBITALS; MOLECULAR OXYGEN; SILICON;

DENSITY FUNCTIONAL THEORY;

EID: 77954980192     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp102998y     Document Type: Article

References (85)

1. Goddard, W. A., III; Low, J. J.; Olafson, B. D.; Redondo, A.; Zeiri, Y.; Steigerwald, M. L.; Carter, E. A.; Allison, J. N.; Chang, R., in Proceedings of the Symposium on the Chemistry and Physics of Electrocatalysis; McIntyre, J. D. E., Weaver, M. J., Yeager, E. B., Eds.; The Electrochemical Society, Inc.: Pennington, NJ, 1984; Vol. 84-12, pp 63 - 95.
2. Ceiler, M. F.; Kohl, P. A.; Bidstrup, S. A. J. Electrochem. Soc. 1995, 142, 2067
3. Patrick, W. J.; Schwartz, G. C.; Chapplesokol, J. D.; Carruthers, R.; Olsen, K. J. Electrochem. Soc. 1992, 139, 2604
4. May, S. G.; Sze, S. M. Fundamentals of Semiconductor Fabrication; Wiley: New York, 2003.
5. Peercy, P. S. Nature 2000, 406, 1023
6. Pasquarello, A.; Hybertsen, M. S.; Car, R. Nature 1998, 396, 58
7. Xue, K.; Ho, H. P.; Xu, J. B. J. Phys. D: Appl. Phys. 2007, 40, 2886
8. Engstrom, J. R.; Engel, T. Phys. Rev. B 1990, 41, 1038
9. Hemeryck, A.; Richard, N.; Esteve, A.; Rouhani, M. D. J. Non-Cryst. Solids 2007, 353, 594
10. Hemeryck, A.; Richard, N.; Esteve, A.; Djafari Rouhani, M. Surf. Sci. 2007, 601, 2339
11. Engstrom, J. R.; Bonser, D. J.; Nelson, M. M.; Engel, T. Surf. Sci. 1991, 256, 317
12. Engstrom, J. R.; Bonser, D. J.; Engel, T. Surf. Sci. 1992, 268, 238
13. Suemitsu, M.; Enta, Y.; Miyanishi, Y.; Miyamoto, N. Phys. Rev. Lett. 1999, 82, 2334
14. Engel, T. Surf. Sci. Rep. 1993, 18, 91
15. Lewerenz, H. J.; Lubke, M.; Bachmann, K. J.; Menezes, S. Appl. Phys. Lett. 1981, 39, 798
16. Uhlir, A. Bell Syst. Tech. J. 1956, 35, 333
17. Shoemaker, J. R.; Burggraf, L. W.; Gordon, M. S. J. Phys. Chem. A 1999, 103, 3245
18. Rintelman, J. M.; Gordon, M. S. J. Phys. Chem. B 2004, 108, 7820
19. Jung, Y. S.; Gordon, M. S. J. Am. Chem. Soc. 2005, 127, 3131
20. Choi, C. H.; Gordon, M. S. J. Am. Chem. Soc. 2002, 124, 6162
21. Tamura, H.; Gordon, M. S. J. Chem. Phys. 2003, 119, 10318
22. Choi, C. H.; Liu, D. J.; Evans, J. W.; Gordon, M. S. J. Am. Chem. Soc. 2002, 124, 8730
23. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479
24. Piecuch, P.; Wloch, M. J. Chem. Phys. 2005, 123, 224105
25. Piecuch, P.; Wloch, M.; Gour, J. R.; Kinal, A. Chem. Phys. Lett. 2006, 418, 467
26. Wloch, M.; Gour, J. R.; Piecuch, P. J. Phys. Chem. A 2007, 111, 11359
27. Li, S.; Ma, J.; Jiang, Y. J. Comput. Chem. 2002, 23, 237
28. Li, S.; Shen, J.; Li, W.; Jiang, Y. J. Chem. Phys. 2006, 125 074109
29. Li, W.; Gour, J. R.; Piecuch, P.; Li, S. J. Chem. Phys. 2009, 131, 114109
30. Li, W.; Piecuch, P.; Gour, J. R. In Theory and Applications of Computational Chemistry-2008; AIP Conference Proceedings; Wei, D.-Q.; Wang, X.-J., Eds.; American Physical Society: Melville, NY, 2009; Vol. 1102, pp 68 - 113.
31. Li, W.; Piecuch, P.; Gour, J. R. In Progress in Theoretical Chemistry and Physics, Vol. 19, Advances in the Theory of Atomic and Molecular Systems: Conceptual and Computational Advances in Quantum Chemistry; Piecuch, P.; Maruaniv, J.; Delgado-Barrio, G.; Wilson, S., Eds.; Springer: Dordrecht, The Netherlands, 2009; pp 131 - 195.
32. Li, W.; Piecuch, P. J. Phys. Chem. A. DOI: 10.1021/jp100782u. Published Online: April 7, 2010.
33. Redondo, A.; Goddard, W. A. J. Vac. Sci. Technol. 1982, 21, 344
34. Kinal, A.; Piecuch, P. J. Phys. Chem. A 2007, 111, 734
35. Cramer, C. J.; Wloch, M.; Piecuch, P.; Puzzarini, C.; Gagliardi, L. J. Phys. Chem. A 2006, 110, 1991; 2007, 111, 4871 [Addition/Correction]
36. Cramer, C. J.; Kinal, A.; Wloch, M.; Piecuch, P.; Gagliardi, L. J. Phys. Chem. A 2006, 110, 11557; 2007, 111, 4871 [Addition/Correction]
37. Cramer, C. J.; Gour, J. R.; Kinal, A.; Wloch, M.; Piecuch, P.; Shahi, A. R. M.; Gagliardi, L. J. Phys. Chem. A 2008, 112, 3754
38. Piecuch, P.; Wloch, M.; Varandas, A. J. C. Theor. Chem. Acc. 2008, 120, 59
39. Song, Y. Z.; Kinal, A.; Caridade, P. J. S. B.; Varandas, A. J. C.; Piecuch, P. J. Mol. Struct: THEOCHEM 2008, 859, 22
40. Ge, Y.; Gordon, M. S.; Piecuch, P. J. Chem. Phys. 2007, 127, 174106
41. Ge, Y.; Gordon, M. S.; Piecuch, P.; Wloch, M.; Gour, J. R. J. Phys. Chem. A 2008, 112, 11873
42. Albao, M. A.; Chuang, F. C.; Evans, J. W. Thin Solid Films 2009, 517, 1949
43. Albao, M. A.; Liu, D. J.; Choi, C. H.; Gordon, M. S.; Evans, J. W. Surf. Sci. 2004, 555, 51
44. Albao, M. A.; Liu, D. J.; Gordon, M. S.; Evans, J. W. Phys. Rev. B 2005, 72, 195420
45. Fichthorn, K. A.; Weinberg, W. H. J. Chem. Phys. 1991, 95, 1090
46. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270
47. Nakano, H. J. Chem. Phys. 1993, 99, 7983
48. Nakano, H. Chem. Phys. Lett. 1993, 207, 372
49. Hirao, K. Chem. Phys. Lett. 1992, 190, 374
50. Hirao, K. Chem. Phys. Lett. 1992, 196, 397
51. Hirao, K. Int. J. Quantum Chem. 1992, S26, 517
52. Hirao, K. Chem. Phys. Lett. 1993, 201, 59
53. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650
54. Uchiyama, T.; Uda, T.; Terakura, K. Surf. Sci. 2001, 474, 21
55. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
56. Ebner, C.; Seiple, J. V.; Pelz, J. P. Phys. Rev. B 1995, 52, 16651
57. Esteve, A.; Chabal, Y. J.; Raghavachari, K.; Weldon, M. K.; Queeney, K. T.; Rouhani, M. D. J. Appl. Phys. 2001, 90, 6000
58. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169
59. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
60. Seiple, J. V.; Pelz, J. P. Phys. Rev. Lett. 1994, 73, 999
61. Seiple, J. V.; Ebner, C.; Pelz, J. P. Phys. Rev. B 1996, 53, 15432
62. Mikkelsen, J. C. Appl. Phys. Lett. 1982, 40, 336
63. Abe, T.; Yamada-Kaneta, H. J. Appl. Phys. 2004, 96, 4143
64. Lee, S. T.; Nichols, D. Appl. Phys. Lett. 1985, 47, 1001
65. Becke, A. D. Phys. Rev. A 1988, 38, 3098
66. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
67. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
68. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623
69. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939
70. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257
71. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654
72. Zorn, D. D.; Albao, M. A.; Evans, J. W.; Gordon, M. S. J. Phys. Chem. C 2009, 113, 7277
73. Garrett, B. C.; Redmon, M. J.; Steckler, R.; Truhlar, D. G.; Baldridge, K. K.; Bartol, D.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. 1988, 92, 1476
74. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523
75. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1991, 95, 5853
76. Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry: The First Forty Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier, Amsterdam, The Netherlands, 2005; pp 1167 - 1190.
77. Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musial, M. Comput. Phys. Commun. 2002, 149, 71
78. Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551
79. Lii, J. H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566
80. Lii, J. H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576
81. Ponder, J. W.; Richards, F. M. J. Comput. Chem. 1987, 8, 1016
82. Kundrot, C. E.; Ponder, J. W.; Richards, F. M. J. Comput. Chem. 1991, 12, 402
83. Yamasaki, T.; Kato, K.; Uda, T. Phys. Rev. Lett. 2003, 91, 146102
84. Gritsenko, O. V.; Ensing, B.; Schipper, P. R. T.; Baerends, E. J. J. Phys. Chem. A 2000, 104, 8558
85. Umrigar, C. J.; Gonze, X. Phys. Rev. A 1994, 50, 3827