DFT modeling of chemical vapor deposition of GaN from organogallium precursors. 2. Structures of the oligomers and thermodynamics of the association processes

Journal of Physical Chemistry A

Volumn 105, Issue 13, 2001, Pages 3249-3258

  Timoshkin, Alexey Y ^a,c   Bettinger, Holger F ^b   Schaefer III, Henry F ^c  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF GEORGIA   (United States)

^c RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATION REACTIONS; CHEMICAL VAPOR DEPOSITION; COMPUTER SIMULATION; HIGH PRESSURE EFFECTS; LOW TEMPERATURE EFFECTS; OLIGOMERS; ORGANOMETALLICS; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

VIBRATIONAL FREQUENCIES;

GALLIUM NITRIDE;

EID: 0035810471     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002380g     Document Type: Article

References (81)

1. Thon, A.; Kuech, T. F. Appl. Phys. Lett. 1996, 69, 55.
2. Bock, C. W.; Dobbs, K. D.; Mains, G. J.; Trachtman, M. J. Phys. Chem. 1991, 95, 7668.
3. Graves, R. M.; Scuseria, G. E. J. Chem. Phys. 1992, 96, 3723.
4. Bock, C. W.; Trachtman, M.; Mains, G. J. J. Phys. Chem. 1992, 96, 3007.
5. Bock, C. W.; Trachtman, M. J. Phys. Chem. 1993, 97, 3183.
6. Trachtman, M.; Beebe, S.; Bock, C. W. J. Phys. Chem. 1995, 99, 15028.
7. Tirtowidjojo, M.; Pollard, R. J. Cryst. Growth 1988, 93, 108.
8. Cui, S.; Hacker, D. K.; Xin, Q.-S.; Hinton, R. A.; Zhu, X.-Y. J. Phys. Chem. 1995,99, 11515.
9. Tanaka, H.; Komeno, J. J.- Cryst. Growth 1988, 93, 115.
10. See, for example: (a) Proceedings of the Sixth International Conference on Chemical Beam Epitaxy and Related Growth Techniques. J. Cryst. Growth. 1998, 188, 1-398.
11. (b) Proceedings of the Ninth International Conference on Metalorganic Vapor Phase Epitaxy, La Jolla, California, USA. J. Cryst. Growth 1998, 795, 242-340.
12. Proceedings of the Tenth International Conference on Molecular Beam Epitaxy, Cannes, France. J. Cryst. Growth 1999, 201/202, 290-447.
13. Kirn, S. H.; Kim, H. S.; Hwang, J. S.; Choi, J. G.; Chong, P. J. Chem. Mater. 1994, 6, 278.
14. Kawabata, T.; Matsuda, T.; Koike, S. J. Appl. Phys. 1984, 56, 2367.
15. Safvi, S. A.; Redwing, J. M.; Tischler, M. A.; Kuech, T. F. J. Electrochem. Soc. 1997, 144, 1789.
16. Neumayer, D. A.; Ekerdt, J. G. Chem. Mater. 1996, 8, 9.
17. Timoshkin, A. Y.; Suvorov, A. V.; Bettinger, H. F.; Schaefer, H. F. J. Am. Chem. Soc. 1999,121, 5687.
18. Kim, H. J.; Egashira, Y.; Komiyama, H. Appl. Phys. Lett. 1991, 59, 2521.
19. Egashira, Y.; Kim, H. J.; Komiyama, H. J. Am. Ceram. Soc. 1994, 77, 2009.
20. Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Am. Chem. Soc. 1997, 119, 5668.
21. Cmelin Handbook of Inorganic Chemistry. Ga. Organogallium Compounds; 8th ed.; Springer-Verlag: Berlin, 1987.
22. Jennings, J. R.; Pattison, I.; Wade, K.; Wyatt, B. K. J. Chem. Soc. A. 1967, 1608.
23. Weller, F.; Dehnicke, K. Chem. Ber. 1977, 110, 3935.
24. Almond, M. J.; Drew, M. G. B.; Jenkins, C. E.; Rice, D. A. J. Chem. Soc. Dalt. Trans. 1992, 5.
25. Demchuk, A.; Porter, J.; Koplitz, B. J. Phys. Chem. A 1998, 102, 8841.
26. Lee, R. T.; Stringfellow, G. B. J. Electron. Mater. 1999, 25, 963.
27. (a) Miehr, A.; Mattner, M. R.; Fischer, R. A. Organometallics 1996, 15, 2053.
28. (b) Miehr, A.; Ambacher, O.; Rieger, W.; Metzger, T.; Born, E.; Fischer, R. A. Chem. Vap. Deposition 1996, 2, 51.
29. Schäfer, J.; Simons, A.; Wolfrum, J.; Fischer, R. A. Chem. Phys. Lett. 2000, 319, 477.
30. Ekerdt, J. G.; Sun, Y.-M.; Szabo, A.; Szulczewski, G. J.; White, J. M. Chem. Rev. 1996, 96, 1499.
31. Gates, S. M. Chem. Rev. 1996, 96, 1519.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peiig, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Barker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; and Pople, J. A. GAUSSIAN 94, Revision C.3; Gaussian, Inc., Pittsburgh, PA, 1995.
33. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
34. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785.
35. a) Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
36. (b) Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the, U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
37. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985,82,270.
38. (b) Wadt, W. R.; Hay P. J. J. Chem. Phys. 1985,82,284.
39. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
40. Campbell, J. P.; Hwang, J.-W.; Young, V. G.; Von Dreele, R. B.; Cramer, C. J.; Gladfelter, W. L. J. Am. Chem. Soc. 1998, 720, 521.
41. Baxter, P. L.; Downs, A. J.; Rankin, D. W. H.; Robertson, H. E. J. Chem. Soc., Dalton. Trans. 1985, 807.
42. Greenwood, N. N.; Ross, E. J. F.; Storr, A. J. Chem. Soc. A. 1966 706.
43. Veith, M. Chem. Rev. 1990, 3.
44. Downs, A. J., Ed. Chemistry of Aluminum, Gallium, Indium and Thallium; Chapman and Hall; New York, 1993.
45. (a) Neumayer, D. A.; Cowley, A. H.; Decken, A.; Jones, R. A.Lakhotia, V.; Ekerdt, J. G. J. Am. Chem. Soc. 1995, 117, 5893.
46. (b) Neumayer, D. A.; Cowley, A. H.; Decken, A.; Jones, R. A.; Lakhotia, V.; Ekerdt, J. G. Inorg. Chem. 1995, 34, 4698.
47. (a) Atwood, D. A.; Jones, R. A.; Cowley, A. H.; Atwood, J. L.; Bolt, S. G. J. Organomet. Chem. 1990, 394, C6.
48. (b) Atwood, D. A.; Atwood, V. O.; Cowley, A. H.; Jones, R. A.; Atwood, J. L.; Bott, S. G. Inorg. Chem. 1994, 33, 3251.
49. Barry, S. T.; Richeson, D. S. J. Organomet. Chem. 1996, 510, 103.
50. (a) Atwood, D. A.; Atwood, V. O.; Carriker, D. F.; Cowley, A. H.; Gabbai, F. P.; Jones, R. A.; Bond, M. R.; Carrano, C. J. J. Organomet. Chem. 1993, 463, 29.
51. (b) Atwood, D. A.; Jones, R. A.; Cowley, A. H.; Bott, S. G.; Atwood, J. L. Polyhedron 1991, 10, 1897.
52. Atwood, D. A.; Jones, R. A.; Cowley, A. H.; Bott, S. G.; Atwood, J. L. J. Organomet. Chem. 1992, 434, 143.
53. Atwood, P. A.; Jones, R. A.; Cowley, A. H.; Bott, S. G.; Atwood, J. L. Polyhedron 1991, 10, 1897.
54. Schauer, S. J.; Lake, C. H.; Watkins, C. L.; Krannich, L. K.; Powell, D. H. J. Organomet. Chem. 1997, 549, 31.
55. Nutt, W. R.; Murray, K. J.; Gulick, J. M.; Odom, J. D.; Ding, Y.; Lebioda, L. Organometallics, 1996, 15, 1728.
56. (a) Park, J. T.; Kim, Y.; Kim, J.; Kim, K.; Kim, Y. Organometallics 1992, 11, 3320.
57. (b) Cho, D.; Park, J. E.; Bae, B.-J.; Lee, K.; Kim, B.; Park, J. T. J. Organomet. Chem. 1999, 592, 162.
58. Bae, B.-J.; Park, J. E.; Kim, Y.; Park, J. T.; Suh, I.-H. Organometallics 1999, 18, 2513.
59. (a) Waggoner, K. M.; Power, P. P. J. Am. Chem. Soc. 1991, 113, 3385.
60. (b) Waggoner, K. M.; Olmstead, M. M.; Power, P. P. Polyhedron 1990, 9, 257.
61. Lee, B.; Pennington, W. T.; Robinson, G. H. Inorg. Chim. Acta 1991, 790, 173.
62. (a) Beachley, O. T., Jr.; Noble, M. J.; Churchill, M. R.; Lake, C. H. Organometallics 1998, 17, 3311.
63. (b) Beachley, O. T., Jr.; Noble, M. J.; Churchill, M. R.; Lake, C. H. Organometallics 1992, 11, 1051.
64. (a) Jegier, J. A.; McKernan, S.; Gladfelter, W. L. Inorg. Chem. 1999, 38, 2726.
65. (b) Jegier, J. A.; McKernan, S.; Gladfelter, W. L. Chem. Mater. 1998, W, 2041.
66. (a) Henderson, M. J.; Kennard, C. H. L.; Raston, C. L.; Smith, G. J. Chem. Soc., Chem. Commun. 1990, 1203.
67. (b) Janik, J. F.; Wells, R. L. Inorg. Chem. 1997, 36, 4135.
68. Matsunaga, N.; Gordon, M. S. J. Am. Chem. Soc. 1994, 116, 11407.
69. McDonald, T. R. R.; McDonald, W. S. Proc. Chem. Soc. 1962, 366.
70. Belgardt, T.; Roesky, H. W.; Noltemeyer, M.; Schmidt, H.-G. Angew. Chem., Int. Ed. Engt. 1993, 32, 1056.
71. Belgardt, T.; Waezsada, S. D.; Roesky, H. W.; Gornitzka, H.; Häming, L.; Stalke, D. Inorg. Chem. 1994, 33, 6247.
72. Cordeddu, F.; Hausen, H.-D.; Weidlein, J. Z. Anorg. Allg. Chem. 1996, 622, 573.
73. Kühner, S.; Kuhnle, R.; Hausen, H.-D.; Weidlein, J. Z. Anorg. Allg. Chem. 1997, 623, 25.
74. (a) Schnitter, C.; Waezsada, S. D:; Roesky, H. W.; Teichert, M.; Usón, I.; Parisini, E. Organometallics 1997, 16, 1197.
75. (b) Schmid, K.; Niemeyer, M.; Weidlein, J. Z. Anorg. Allg. Chem. 1999, 625, 186.
76. Nakamoto, K. Infrared and Roman Spectra of Inorganic and Coordination Compounds; 4th ed.; Wiley: New York, 1986.
77. Durig, J. R.; Chatterjee, K. K. J. Roman Spectrosc. 1981, 11, 168.
78. Greenwood, N. N.; Storr, A.; Wallbridge, M. G. H. Inorg. Chem. 1963, 2, 1036.
79. Greenwood, N. N.; Storr, A.; Wallbridge, M. G. H. Proc. Chem. Soc. London 1962, 249.
80. Durig, J. R.; Bradley, C. B.; Li, Y. S.; Odom, J. D. J. Mol. Struct. 1981, 74, 205.
81. Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Phys. Chem. A. 2001, 105, 3240.