Theoretical studies on hydroxylation mechanism of H-terminated Si surface in aqueous solutions

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 220, Issue 4-5, 1996, Pages 224-230

  Tada, Tsukasa ^a   Yoshimura, Reiko ^a  

^a TOSHIBA CORPORATION   (Japan)

Author keywords

Ab initio molecular orbital theory; Aqueous solution; H terminated Si surface; Hydroxylation; Quantum chemistry; Surface reaction

Indexed keywords

CHEMICAL BONDS; HYDROXYLATION; MOLECULAR ORBITALS; QUANTUM CHEMISTRY; SILICON; SILICON COMPOUNDS; SOLUTIONS; SURFACE REACTIONS;

AB INITIO MOLECULAR ORBITAL THEORY; BOND CLEAVAGES; H-TERMINATED SI SURFACES; HIGH REACTIVITY; QUANTUM CHEMICAL APPROACH; REACTION PATHWAYS; SURFACE HYDROXYLATIONS; THEORETICAL STUDY;

FLUORINE COMPOUNDS;

EID: 0042124868     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/0375-9601(96)00527-0     Document Type: Article

References (24)

1. H. Ubara, T. Imura and A. Hiraki, Solid State Commun. 50 (1984) 673.
2. M. Grundner and H. Jacob, Appl. Phys. A 39 (1986) 73.
3. E. Yablonovitch, D.L. Allara, C.C. Chang, T. Gmitter and T.B. Bright, Phys. Rev. Lett. 57 (1986) 249.
4. V.A. Burrows, Y.J. Chabal, G.S. Higashi, K. Raghavachari and S.B. Christman, Appl. Phys. Lett. 53 (1988) 998.
5. Y.J. Chabal, G.S. Higashi, K. Raghavachari and V.A. Burrows, J. Vac. Sci. Technol. A 7 (1988) 2104.
6. G.S. Higashi, Y.J. Chabal, G.W. Trucks, K. Raghavachari and S.B. Christman, Appl. Phys. Lett. 56 (1990) 656.
7. Y. Kim and M. Lieber, J. Am. Chem. Soc. 113 (1991) 2333.
8. D. Graf, M. Grundner and R. Schultz, J. Vac. Sci. Technol. A 7 (1989) 808.
9. M. Grundner, D. Graf, P.O. Hahn and Schnegg, Solid State Tech. Feb. (1991) 69.
10. T. Takagi, A. Ishitani, H. Kuroda and Y. Nagasawa, J. Appl. Phys. 69 (1991) 803.
11. S. Watanabe, N. Nakayama and T. Ito, Appl. Phys. Lett. 59 (1991) 1458.
12. G.J. Pietsch, U. Kohler and M. Henzler, Chem. Phys. Lett. 197 (1992) 346.
13. Y. Morita and H. Tokumoto, Appl. Phys. Lett. 67 (1995) 2654.
14. 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. Gonsalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92 (Gaussian, Pittsburgh, PA, 1992).
15. W.J. Hehre, L. Radom, P. von R. Schleyer and J.A. Pople, in: Ab initio molecular orbital theory (Wiley, New York, 1986).
16. J.A. Pople and R. Krishnan, Int. J. Quantum Chem. 14 (1978) 91.
17. R. Krishnan, M.J. Frisch and J.A. Pople, J. Chem. Phys. 72 (1980) 4244.
18. J.A. Pople, H.B. Schlegel, R. Krishnan, D.J. Deferees, J.S. Binkley, M.J. Frisch and R.A. Whiteside, Int. J. Quantum Chem. Symp. 15 (1981) 269.
19. M.W. Wong, M.J. Frisch and K.B. Wiberg, J. Am. Chem. Soc. 113 (1991) 4776; M.W. Wong, K.B. Wiberg and M.J. Frisch, J. Chem. Phys. 95 (1991) 8991.
20. M.W. Wong, M.J. Frisch and K.B. Wiberg, J. Am. Chem. Soc. 113 (1991) 4776; M.W. Wong, K.B. Wiberg and M.J. Frisch, J. Chem. Phys. 95 (1991) 8991.
21. P. Jacob and Y.J. Chabel, J. Chem. Phys. 95 (1991) 2897.
22. K. Fukui, Theory of orientation and stereoselection (Springer, Berlin, 1975).
23. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1833.
24. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1841.