Quantum chemical study of the oxidation sites in hydrogen- and water-terminated Si dimers: Attempt to understand the Si-Si back-bond oxidation on the Si surface

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volumn 37, Issue 9 A, 1998, Pages 4962-4973

  Sakata, Ken ^a   Tachibana, Akitomo ^a   Zaima, Shigeaki ^b   Yasuda, Yukio ^b  

^a KYOTO UNIVERSITY   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

Author keywords

H2O terminated Si(100) surface; Molecular orbital calculation; Molecular reaction mechanism; Oxidation; Surface reaction

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; COMPUTER SIMULATION; HYDROGEN; MOLECULAR DYNAMICS; OXIDATION; QUANTUM THEORY; SILANES; SURFACE TREATMENT; WATER;

MOLECULAR ORBITAL CALCULATION; MOLECULAR REACTION MECHANISM; QUANTUM CHEMICAL STUDY; WATER TERMINATED SILICON SURFACE;

SEMICONDUCTING SILICON;

EID: 0032155865     PISSN: 00214922     EISSN: None     Source Type: Journal    
DOI: 10.1143/jjap.37.4962     Document Type: Article

References (56)

1. N. Cabrera and N. F. Mott: Kept. Prog. Phys. 12 (1949) 163.
2. B. E. Deal and A. S. Grove: J. Appl. Phys. 36 (1965) 3770.
3. W. A. Goddard III, A. Redondo and T. C. McGill: Solid State Commun. 16 (1976) 981.
4. B. Schubert, P. Avouris and R. Hoffmann: J. Chem. Phys. 98 (1993) 7593.
5. B. Schubert, P. Avouris and R. Hoffmann: J. Chem. Phys. 98 (1993) 7606.
6. A. M. Stoneham, C. R. Grovenor and A. Cerezo: Philos. Mag. B 55 (1987) 201.
7. J. P. Hagon, A. M. Stoneham and M. Jaros: Philos. Mag. B 55 (1987) 211.
8. E. Hasegawa, A. Ishitani, K. Akimoto, M. Tsukiji and N. Ohta: J. Electrochem. Soc. 142 (1995) 273.
9. Y. Miyamoto and A. Oshiyama: Phys. Rev. B 41 (1990) 12680.
10. T. Hoshino, M. Tsuda, S. Oikawa and I. Ohdomari: Surf. Sci. 291 (1993) L763.
11. T. Hoshino, M. Tsuda, S. Oikawa and I. Ohdomari: Phys. Rev. B 50 (1994) 14999.
12. T. Uchiyama and M. Tsukada: Surf. Sci. 357-358 (1996) 509.
13. T. Uchiyama and M. Tsukada: Phys. Rev. B 53 (1996) 7917.
14. K. Kato, T. Uda and K. Terakura: Phys. Rev. Lett. 80 (1998) 2000.
15. M. J. Frisch et al.: Gaussian 94, Revision B.3, Gaussian Inc., Pittsburgh, PA (U.S.A.), 1995.
16. C. Møller and M. S. Plesset: Phys. Rev. 46 (1934) 618.
17. J. S. Binkey and J. A. Pople: Int. J. Quantum Chem. 9 (1975) 229.
18. W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople: Ab initio Molecular Orbital Theory (Wiley, New York, 1986).
19. J. A. Pople, A. P. Scott, M. W. Wong and L. Radom: Israel J. Chem. 33 (1993) 345.
20. J. A. Pople, J. S. Binkley and R. Seeger: Int. J. Quantum Chem. Symp. 10 (1976) 1.
21. J. A. Pople, J. S. Binkley and R. Krishnan: Int. J. Quantum Chem. Symp. 11 (1977) 149.
22. R. S. Mulliken: J. Chem. Phys. 23 (1955) 1833.
23. A E. Reed, C. Schade, P. v. R. Schleyer, P. V. Kamath and J. Chandrasekhar: J. Chem. Soc. Commun. (1988) 67.
24. Y. Apeloig: in The Chemistry of Organic Silicon Compounds, eds. S. Patai and Z. Rappoport (Wiley, New York, 1989).
25. Y. Apeloig and A. Stanger: J. Organomet. Chem. 346 (1988) 305.
26. M. O'Keeffe and G. V. Gibbs: J. Chem. Phys. 81 (1984) 876.
27. A. M. Ferrari, P. Ugliengo and E. Garrone: J. Phys. Chem 97 (1993) 2671.
28. G. I. Csonka and J. Réffy: Chem. Phys. Lett. 229 (1994) 191.
29. B. T. Luke: J. Phys. Chem. 97 (1993) 7505.
30. J. B. Nicholas, R. E. Winans, R. J. Harrison, L. E. Iton, L. A. Curtiss and A. J. Hopfinger: J. Phys. Chem. 96 (1992) 7958.
31. S. Shambayati, J. F. Blake, S. G. Wierschke, W. L. Jorgensen and S. L. Schreiber: J. Am. Chem. Soc. 112 (1990) 691.
32. S. Grigoras and T. H. Lane: J. Comput. Chem. 8 (1987) 84.
33. B. J.Teppen, D. M. Miller, S. Q. Newton and L. Schäfer: J. Phys. Chem. 98 (1994) 12545.
34. M. R. Zachariah and W. Tsang: J. Phys. Chem. 99 (1995) 5308.
35. T. Taketsugu, N. Tajima and K. Hirao: J. Chem. Phys. 105 (1996) 1933.
36. H. Tachikawa: Chem. Phys. Lett. 212 (1993) 27.
37. S. P. Walch: J. Chem. Phys. 98 (1993) 3076.
38. M. Page, M. C. Lin, Y. He and T. K. Choudhury: J. Phys. Chem. 93 (1989) 4404.
39. S. M. Colwell and N. C. Handy: J. Chem. Phys. 82 (1985) 1981.
40. S. M. Colwell: Mol. Phys. 51 (1984) 1217.
41. S. Saebø, L. Radom and H. F. Schaefer III: J. Chem. Phys. 78 (1983) 845.
42. T. Hattori: CRC Crit. Rev. Solid State Mater. Sci. 20 (1995) 339.
43. T. Hattori, H. Nohira, Y. Tamura and H. Ogawa: Jpn. J. Appl. Phys. 31 (1992) L638.
44. H. Nohira, Y. Tamura, H. Ogawa and T. Hattori: IEICE Trans. Electron. ETS-C (1992) 757.
45. T. Hattori, H. Nohira, K. Ohishi, Y. Shimizu and Y. Tamura: Mater. Res. Soc. Symp. Proc. 315 (1993) 387.
46. T. Hattori: J. Vac. Sci. Technol. B 11 (1993) 528.
47. Y. Nagasawa, H. Ishida, T. Takahagi, A. Ishitani and H. Kuroda: Solid State Elecron. 33 (1990) 129.
48. H. Ikeda, K. Hotta, T. Yamada, S. Zaima and Y. Yasuda: Jpn. J. Appl. Phys. 34 (1995) 2191.
49. M. C. Flowers, N. B. H. Jonathan, A. Morris and S. Wright: Surf. Sci. 351 (1996) 87.
50. F. J. Himpsel, F. R. McFeely, A. Taleb-Ibrahimi and J. A. Yarmoff: Phys. Rev. 638 (1988) 6084.
51. P. Avouris and I.-W. Lyo: Surf. Sci. 242 (1991) 1.
52. K. Edamoto, Y. Kubota, H. Kobayashi, M. Onchi and M. Nishijima: J. Chem. Phys. 83 (1985) 428.
53. I-W. Lyo, P. Avouris, B. Schubert and R. Hoffmann: J. Phys. Chem. 94 (1990) 4400.
54. M. Chander, Y. Z. Li, J. C. Patrin and J. H. Weaver: Phys. Rev. B 48 (1993) 2493.
55. Y. J. Chabal: Phys. Rev. B 29 (1984) 3677.
56. E. M. Oellig, R. Butz, H. Wagner and H. Ibach: Solid State Commun. 51 (1984) 7.