CF3 radicals as growth precursors and halogen-assisted growth on diamond (100)2 × 1: An ab initio study

Surface Science

Volumn 359, Issue 1-3, 1996, Pages 213-226

  Hukka, Terttu I ^a,d   Pakkanen, Tapani A ^a   D'Evelyn, Mark P ^b,c  

^a UNIVERSITY OF EASTERN FINLAND   (Finland)

^b GE GLOBAL RESEARCH   (United States)

^c RENSSELAER POLYTECHNIC INSTITUTE   (United States)

^d UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Ab initio quantum chemical methods and calculations; Atomic layer epitaxy; Chemical vapor deposition; Chemisorption; Clusters used as models of surfaces; Diamond; Fluorine; Growth mechanism; Halogenated hydrocarbon radicals; Hydrogen

Indexed keywords

ATOMS; BINDING ENERGY; CALCULATIONS; CHEMICAL REACTIONS; CHEMICAL VAPOR DEPOSITION; CRYSTAL LATTICES; DECOMPOSITION; DIAMOND FILMS; FILM GROWTH; FREE RADICALS; MATHEMATICAL MODELS; SURFACE STRUCTURE;

AB INITIO QUANTUM CHEMICAL METHODS; ATOMIC LAYER EPITAXY; CARBON TETRAFLUORIDE; CLUSTERS; DIMER; FLUORINE TRANSFER REACTIONS; HALOGENATED HYDROCARBON RADICALS; LATTICE CONSTRAINTS; LOW INDEX SINGLE CRYSTAL SURFACES;

CHEMISORPTION;

EID: 0030195668     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00026-X     Document Type: Article

References (104)

1. (a) D.E. Patterson, C.J. Chu, B.J. Bai, Z.L. Xiao, N.J. Komplin, R.H. Hauge and J.L. Margrave, Diamond Relat. Mater, 1 (1992) 768;
2. (b) D.E. Patterson, B.J. Bai, C.J. Chu, R.H. Hauge and J.L. Margrave, in: New Diamond Science and Technology, Proc. 2nd Int. Conf. on New Diamond Science and Technology, Materials Research Society Symp. Proc., Eds. R. Messier, J.T. Glass, J. Butler and R. Roy (Materials Research Society, Pittsburgh, PA, 1991) p. 433;
3. (c) D.E. Patterson, C.J. Chu, B.J. Bai, N.J. Komplin, R.H. Hauge and J.L. Margrave, in: Applications of Diamond Films and Related Materials, Proc. 1st Int. Conf. on the Application of Diamond Films and Related Materials, Eds. Y. Tzeng, M. Yoshikawa, M. Murakawa and A. Feldman (Elsevier, Amsterdam, 1991) p. 569;
4. (d) N.J. Komplin, B.J. Bai, C.J. Chu, J.L. Margrave and R.H. Hauge, Electrochem. Soc. Proc. 93-17 (1993) 385;
5. (e) C. Pan, C.J. Chu, J.L. Margrave and R.H. Hauge, J. Electrochem. Soc. 141 (1994) 3246;
6. (f) C. Pan, PhD Dissertation (Department of Chemistry, Rice University, 1994) unpublished.
7. B.J. Bai, C.J. Chu, D.E. Patterson, R.H. Hauge and J.L. Margrave, J. Mater. Res. 8 (1993) 233.
8. T. Nagano and N. Shibata, Jpn. J. Appl. Phys., Part 1, 32 (1993) 5067.
9. (a) F.C.-N. Hong, J.-C. Hsieh, J.-J. Wu, G.-T. Liang and J.-H. Hwang, Diamond Relat. Mater. 2 (1993) 365;
10. (b) F.C.N. Hong, G.T. Liang, J.J. Wu, D. Chang and J.C. Hsieh, Appl. Phys. Lett. 63 (1993) 3149.
11. (a) C.-H. Chu and M.H. Hon, Diamond Relat. Mater. 2 (1993) 311;
12. (b) C.-H. Chu and M.H. Hon, Mat. Chem. Phys. 38 (1994) 131.
13. G.T. Liang, J.J. Wu, D. Chang, L. Chen, J.C. Hsieh and F.C.N. Hong, J. Chin. Inst. Chem. Eng. 24 (1993) 331.
14. R. Ramesham, R.F. Askew and B.H. Loo, in: Diamond Materials, Eds. J. Dismukes and K.V. Ravi (The Electrochemical Society, Pennington, NJ, 1993) p. 394.
15. H. Maeda, M. Irie, T. Hino, K. Kusakabe and S. Morooka, Diamond Relat. Mater. 3 (1994) 1072.
16. R.A. Rudder, G.C. Hudson, D.P. Malta, J.B. Posthill, R.E. Thomas and R.J. Markunas, in: Applications of Diamond Films and Related Materials, Eds. Y. Tzeng, M. Yoshikawa, M. Murakawa and A. Feldman (Elsevier, Amsterdam, 1991) p. 583.
17. (a) K.J. Grannen, F. Xiong and R.P.H. Chang, Surf. Coat. Technol. 57 (1993) 155;
18. (b) K.J. Grannen and R.P.H. Chang, J. Mater. Res. 9 (1994) 2154.
19. R.A. Rudder, G.C. Hudson, J.B. Posthill, R.E. Thomas and R.J. Markunas, Appl. Phys. Lett. 59 (1991) 791.
20. M. Kadono, T. Inoue, A. Miyanaga and S. Yamazaki, Appl. Phys. Lett. 61 (1992) 772.
21. R.J. Graham, J.B. Posthill, R.A. Rudder and R.J. Markunas, Appl. Phys. Lett. 59 (1991) 2463.
22. V.J. Trava-Airoldi, C.R. Rodrigues, M. Fukui and V. Baranauskas, Proc. SPIE-Int. Soc. Opt. Eng. 1759 (Diamond Opt. V) (1992) 87.
23. T. Suntola, Mater. Sci. Rep. 4 (1989) 265.
24. (a) T.I. Hukka, R.E. Rawles and M.P. D'Evelyn, Thin Solid Films 225 (1993) 212;
25. (b) T.I. Hukka, R.E. Rawles and M.P. D'Evelyn, Mater. Res. Soc. Symp. Proc. 282 (1993) 671.
26. (a) A. Freedman, J. Appl. Phys. 75 (1994) 3112;
27. (b) A. Freedman and C.D. Stinespring, Appl. Phys. Lett. 57 (1990) 1194.
28. M.R. Pederson and W.E. Pickett, Mater. Res. Soc. Symp. Proc. 270 (1992) 389.
29. M.S. Melnik, D.G. Goodwin and W.A. Goddard III, Mater. Res. Soc. Symp. Proc. 317 (1994) 349.
30. (a) T.I. Hukka, T.A. Pakkanen and M.P. D'Evelyn, J. Phys. Chem. 99 (1995) 4710;
31. (b) T.I. Hukka, T.A. Pakkanen and M.P. D'Evelyn, Mater. Res. Soc. Symp. Proc. 349 (1994) 439.
32. K.E. Spear and M. Frenklach, in: Synthetic Diamond: Emerging CVD Science and Technology, Eds. K.E. Spear and J.P. Dismukes (Wiley, New York, 1994) p. 243.
33. S. Skokov, B. Weiner and M. Frenklach, J. Phys. Chem. 98 (1994) 7073.
34. E.J. Dawnkaski, D. Srivastava and B.J. Garrison, J. Chem. Phys. 102 (1995) 9401.
35. (a) T. Tsuno, T. Imai, Y. Nishibayashi, K. Hamada and N. Fujimori, Jpn. J. Appl. Phys. 30 (1991) 1063;
36. (b) H.-G. Busmann, W. Zimmermann-Edling, H. Sprang, H.-J. Güntherodt and I.V. Hertel, Diamond Relat. Mater. 1 (1992) 979;
37. (c) H.G. Maguire, M. Kamo, H.P. Lang, E. Meyer, K. Weissendanger and H.-G. Guntherodt, Diamond Relat. Mater. 1 (1992) 634;
38. (d) L.F. Sutcu, C.J. Chu, M.S. Thompson, R.H. Hauge, J.L. Margrave and M.P. D'Evelyn, J. Appl. Phys. 71 (1992) 5930.
39. R.E. Clausing, L. Heatherly, L.L. Horton, E.D. Specht, G.M. Begun and Z.L. Wang, Diamond Relat. Mater. 1 (1992) 411.
40. L.F. Sutcu, M.S. Thompson, C.J. Chu, R.H. Hauge, J.L. Margrave and M.P. D'Evelyn, Appl. Phys. Lett. 60 (1992) 1685.
41. (a) R.E. Thomas, R.A. Rudder, R.J. Markunas, O. Huang and M.J. Frenklach, Chem. Vap. Deposition 1 (1992) 1;
42. (b) R.E. Thomas, R.A. Rudder and R.J. Markunas, J. Vac. Sci. Technol. A 10 (1992) 2451;
43. (c) R.E. Thomas, R.A. Rudder and R.J. Markunas, in: Diamond Materials, Eds. A.J. Purdes, J.C. Angus, R.F. Davis, B.M. Meyerson, K.E. Spear and M. Yoder (The Electrochemical Society, Pennington, NJ, 1991) p. 186.
44. T. Aizawa, T. Ando, M. Kamo and Y. Sato, Phys. Rev. B 48 (1993) 18348.
45. Y.L. Yang and M.P. D'Evelyn, J. Vac. Sci. Technol. A 10 (1992) 978.
46. (a) P. Hartman and W.G. Perdok, Acta Cryst. 8 (1955) 521;
47. (b) P. Hartman, in: Crystal Growth: An Introduction, Ed. P. Hartman (North-Holland, Amsterdam, 1973).
48. (a) L.J. Giling and W.J.P. van Enckevort, Surf. Sci. 161 (1985) 567;
49. (b) W.J.P. van Enckevort, G. Janssen, W. Vollenberg, J.J. Schermer, L.J. Giling and M. Seal, Diamond Relat. Mater. 2 (1993) 997;
50. (c) K. Okada, S. Komatsu, T. Ishigaki, S. Matsumoto and Y. Moriyoshi, J. Appl. Phys. 71 (1992) 4920.
51. (a) M.P. D'Evelyn, C.J. Chu, R.H. Hauge and J.L. Margrave, J. Appl. Phys. 71 (1992) 1528;
52. (b) C.E. Johnson, W.A. Weimer and F.M. Cerio, J. Mater. Res. 7 (1992) 1427.
53. S.J. Harris, A.M. Weiner and T.A. Perry, Appl. Phys. Lett. 53 (1988) 1605.
54. (a) F.G. Celii, P.E. Pehrsson, H.T. Wang and J.E. Butler, Appl. Phys. Lett. 52 (1989) 2043;
55. (b) F.G. Celii and J.E. Butler, Appl. Phys. Lett. 54 (1989) 1031;
56. (c) W.L. Hsu, Appl. Phys. Lett. 59 (1991) 1427.
57. D.G. Goodwin and G.G. Gavillet, J. Appl. Phys. 68 (1990) 6393.
58. (a) S.J. Harris and L.R. Martin, J. Mater. Res. 5 (1990) 2313;
59. (b) S.S. Lee, D.W. Minsek, D.J. Vestyck and P. Chen, Science 263 (1994) 1596.
60. (a) L.R. Martin, J. Mater. Sci. Lett. 12 (1993) 246;
61. (b) M.A. Cappelli and M.H. Loh, Diamond Relat. Mater. 3 (1994) 417.
62. (a) M.E. Coltrin and D.S. Dandy J. Appl. Phys. 74 (1993) 5803;
63. (b) B.W. Yu and S.L. Girshick, J. Appl. Phys. 75 (1994) 3914.
64. D.M. Gruen, S. Liu, A.R. Krauss and X. Pan, J. Appl. Phys. 75 (1994) 1758.
65. B.J. Garrison, E.J. Dawnkaski, D. Srivastava and D.W. Brenner, Science 255 (1992) 835.
66. S.J. Harris and D.G. Goodwin, J. Phys. Chem. 97 (1993) 23.
67. (a) M. Zhu, R.H. Hauge, J.L. Margrave and M.P. D'Evelyn, Mater. Res. Soc. Symp. Proc. 280 (1993) 683;
68. (b) M. Zhu, R.H. Hauge, J.L. Margrave and M.P. D'Evelyn, in: Diamond Materials, Eds. J.P. Dismukes and K.V. Ravi (The Electrochemical Society, Pennington, NJ, 1993) p. 138.
69. S.J. Harris, Appl. Phys. Lett. 56 (1990) 2298.
70. M. Frenklach and H. Wang, Phys. Rev. B 43 (1991) 1520.
71. D.W. Brenner, Phys. Rev. B 42 (1990) 9458.
72. C. Musgrave, S. J. Harris and W.A. Goddard III, Chem. Phys. Lett. 247 (1995) 359.
73. (a) T.I. Hukka, T.A. Pakkanen and M.P. D'Evelyn, J. Phys. Chem. 98 (1994) 12420;
74. (b) M.P. D'Evelyn, R.E. Rawles, T.I. Hukka and T.A. Pakkanen, in; Advances in Diamond Science and Technology, Eds. S. Saito, N. Fujimori, O. Fukunaga, M. Kamo, K. Kobashi and M. Yoshikawa (MYU, Tokyo, 1994) p. 425.
75. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, Revisions C and E.2 (Gaussian, Pittsburgh, PA, 1992).
76. J,A. Pople, in: Modern Theoretical Chemistry Vol. 4, Ed. H.F. Schaefer (Plenum, New York, 1977).
77. 3-21G(*): (a) J.S. Binkley, J.A. Pople and W.J.J. Hehre, J. Am. Chem. Soc. 102 (1980) 939;
78. (b) M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc. 104 (1982) 2797;
79. (c) W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. Defrees, J.A. Pople and J.S. Binkley, J. Am. Chem. Soc. 104 (1982) 5039; 6-31G*:
80. (d) W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56 (1972) 2257;
81. (e) P.C. Hariharan and J.A. Pople, Theor. Chim. Acta 28 (1973) 213.
82. J.S. Binkley and J.A. Pople, Int. J. Quantum Chem. IX (1975) 229.
83. J.A. Pople, J.S. Binkley and R. Seeger, Int. J. Quantum Chem. Symp. 10 (1976) 1.
84. J.A. Pople, R. Krishnan, H.B. Schlegel and J.S. Binkley, Int. J. Quantum Chem. Symp. 13 (1979) 225.
85. W.J. Hehre, L. Radom, P.V.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
86. D.J. DeFrees, B.A. Levi, S.K. Pollack, W.J. Hehre, J.S. Binkley and J.A. Pople, J. Am. Chem. Soc. 101 (1979) 4085.
87. P.C. Hariharan and J.A. Pople, Chem. Phys. Lett. 16 (1972) 217.
88. J.S. Binkley, J.A. Pople and W.J. Hehre, Chem. Phys. Lett. 36 (1975) 1.
89. K.B. Wiberg, J. Am. Chem. Soc. 105 (1983) 1227.
90. C. Gonzalez, C. Sosa and H.B. Schlegel, J. Phys. Chem. 93 (1989) 2435.
91. W. Parrish, Acta Cryst. 13 (1960) 838.
92. L. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, NY, 1960).
93. K.B. Wiberg and P.R. Rablen, J. Am. Chem. Soc. 115 (1993) 614, and references therein.
94. V. Barone, A. Grand, C. Minichino and R. Subra, J. Chem. Phys. 99 (1993) 6787.
95. Y.-R. Luo and S.W. Benson, J. Phys. Chem. 93 (1989) 3304.
96. CRC Handbook of Chemistry and Physics, Eds. R.C. Weast, M.J. Astle and W.H. Beyer (CRC Press, Boca Raton, FL, 1983).
97. W.M. Bryant, J. Polym. Sci. 56 (1962) 277.
98. S.M. Spyrou, I. Sauers and L.G. Christophorou, J. Chem. Phys. 78 (1983) 7200.
99. JANAF Thermochemical Tables, 2nd ed., D.R. Stull and H. Prophet, Project Directors (Office of Standard Reference Data, National Bureau of Standards, Washington, D.C., 1971).
100. J.A. Kerr, in: Free Radicals, Ed. J.K. Kochi (Wiley, New York, 1973).
101. D.W. Brenner and J.A. Harrison, Am. Ceram. Soc. Bull. 71 (1992) 1821.
102. (a) A.F. Trotman-Dickenson and G.S. Milne, Table of Bimolecular Gas Reactions, NSRDS-NBS 9, 1967;
103. (b) E. Ratajczak and A.F. Trotman-Dickenson, Supplementary Tables of Bimolecular Gas Reactions (University of Wales Institute of Science and Technology, Cardiff, Wales, 1970).
104. D.L. Baulch, J. Duxbury, S.J. Grant and D.C. Montague, J. Phys. Chem. Ref. Data 10, Suppl. 1 (1981) 1-649.