Comparative study of surface cycloadditions of ethylene and 2-butene on the Si(100)-2 × 1 surface

Journal of Physical Chemistry B

Volumn 109, Issue 11, 2005, Pages 5067-5072

  Lee, Hee Soon ^a   Choi, Cheol Ho ^a   Gordon, Mark S ^b  

^a Kyungpook National University   (South Korea)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MULTIREFERENCE WAVE FUNCTIONS; REACTION BARRIERS; SURFACE CYCLOADDITION; SURFACE PRODUCTS;

ACTIVATION ENERGY; ADDITION REACTIONS; BUTENES; ELECTRON ENERGY LEVELS; ISOMERIZATION; POTENTIAL ENERGY; REACTION KINETICS; SILICON; SURFACE REACTIONS; THERMODYNAMICS; UNSATURATED COMPOUNDS;

ETHYLENE;

EID: 15744374065     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0501345     Document Type: Article

References (45)

1. (a) Choi, C. H.; Gordon, M. S. The Chemistry of Organic Silicon Compounds, Vol. 3; Rappoport, Z., Apeloig, Y., Eds.; John Wiley & Sons: New York, 2001; Ch. 15, pp 821-852.
2. (b) Choi, C. H.; Gordon, M. S. Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates; Curtiss, L. A., Gordon, M. S., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2004; Ch. 4, pp 125-190.
3. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry; Verlag Chemie: Weinheim, 1970.
4. Fleming, I. Frontier Orbitals and Organic Chemical Reactions; Wiley: New York, 1976; p 90.
5. West, R. Angew. Chem., Int. Ed. Engl. 1987, 26, 1201. Domaille, P. J. J. Am. Chem. Soc. 1984, 106, 7677.
6. West, R. Angew. Chem., Int. Ed. Engl. 1987, 26, 1201. Domaille, P. J. J. Am. Chem. Soc. 1984, 106, 7677.
7. (a) Nishijima, M.; Yoshinobu, J.; Tsuda, H.; Onchi, M. Surf. Sci. 1987, 792, 383.
8. (b) Yoshinobu, J.; Tsuda, H.; Onchi, M.; Nishijima, M. J. Chem. Phys. 1987, 87, 7332.
9. (c) Taylor, P. A.; Wallace, R. M.; Cheng, C. C.; Weinberg, W. H.; Dresser, M. J.; Choyke, W. J.; Yates, J. T., Jr. J. Am. Chem. Soc. 1992, 114, 6754.
10. (d) Li, L.; Tindall, C.; Takaoka, O.; Hasegawa, Y.; Sakurai, T. Phys. Rev. B 1997, 50, 4648.
11. (a) Imamura. Y.; Morikawa, Y.; Yamasaki, T.; Nakasuji, H. Surf. Sci. 1995, 341, L1091.
12. (b) Liu, Q.; Hoffmann, R. J. Am. Chem. Soc. 1995, 117, 4082.
13. (a) Wolkow, R. A. Annu. Rev. Phys. Chem. 1995, 50, 413.
14. (b) Mezhenny, S.; Lyubinetsky, L.; Choyke, W. J.; Wolkow, R. A.; Yates, J. T., Jr. Phys. Rev. Lett.
15. Sorescu, D. C.; Jordan, K. D. J. Phys. Chem. A 2000, 104, 8259.
16. Liu, H.; Hamers, R. J. J. Am. Chem. Soc. 1997, 779, 7593.
17. Lopinski, G. P.; Moffatt, D. J.; Wayner, D. D. M.; Wolkow, R. A. J. Am. Chem. Soc. 2000, 722, 3548.
18. (a) Lu, X. J. Am. Chem. Soc. 2003, 725, 6384.
19. (b) Lu, X.; Zhu, M.; Wang, X. J. Phys. Chem. B 2004, 708, 7359.
20. (c) Lu, X.; Zhu, M. Chem. Phys. Lett. 2004, 393, 124.
21. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
22. (b) Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
23. (c) Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345.
24. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
25. (a) Sunberg, K. R.; Ruedenberg, K. In Quantum Science; Calais, J. L., Goscinski, O., Linderberg, J., Ohm, Y., Eds.; Plenum; New York, 1976.
26. (b) Cheung, L. M.; Sunberg, K. R.; Ruedenberg, K. Int. J. Quantum Chem. 1979, 16, 1103.
27. (c) Ruedenberg, K.; Schmidt, M.; Gilbert, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 41.
28. (d) Roos, B. O.; Taylor, P.; Siegbahn, P. E. Chem. Phys. 1980, 48, 157.
29. (e) Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233.
30. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
31. (a) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
32. (b) Gonzalez, C.; Schlegel, H. B. J. Chem Phys. 1991, 95, 5853.
33. (a) Werner, H.-J. Mol. Phys. 1996, 89, 645.
34. (b) Schmidt, M. S.; Gordon, M. S. Ann. Rev. Phys. Chem. 1998, 49, 233.
35. (c) Glaesemann, K. R.; Gordon, M. S.; Nakano, H. PCCP 1999, 1, 967.
36. (a) Nakano, H. J. Chem. Phys. 1993, 99, 7983. (b) Nakano, H. Chem. Phys. Lett. 1993, 207, 372.
37. (a) Nakano, H. J. Chem. Phys. 1993, 99, 7983. (b) Nakano, H. Chem. Phys. Lett. 1993, 207, 372.
38. (a) Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
39. (b) Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. Adv. Chem. Phys. 1999, 110, 267.
40. Shoemaker, J. R.; Burgraff, L. W.; Gordon, M. S. J. Phys. Chem. A 1999, 103, 3245.
41. (a) Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551.
42. (b) Lii, J. H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566.
43. (c) Lii, J. H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576.
44. Clemen, L.; Wallace, R. M.; Taylor, P. A.; Dresser, M. J.; Choyke, W. J.; Weinberg, W. H.; Yates, J. T., Jr. Surf. Sci 1992, 268, 205.
45. Choi, C. H.; Gordon, M. S. J. Am. Chem. Soc. 2002, 124, 6162.