High charge flexibility of the surface dangling bonds on the Si(1 1 1)- 7 x 7 surface and NH3 chemisorption: A DFT study

Chemical Physics Letters

Volumn 355, Issue 3-4, 2002, Pages 365-370

  Lu, Xin ^a   Xu, Xin ^a   Wang, Nanqin ^a   Zhang, Qianer ^a   Lin, M C ^b  

^a XIAMEN UNIVERSITY   (China)

^b EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; SILICON;

ARTICLE; ATOM; CALCULATION; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRICITY; ELECTRON TRANSPORT; MATHEMATICAL MODEL; STATISTICAL SIGNIFICANCE;

EID: 0037006815     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(02)00280-4     Document Type: Article

References (35)

1. Waltenburg H.N., Yates J.T. Jr. Chem. Rev. 95:1995;1589.
2. Hamers R.J., Wang Y. Chem. Rev. 96:1996;1261.
3. Nishijima M., Fujiwara K. Solid State Commun. 24:1977;101.
4. Wolkow R., Avouris Ph. Phys. Rev. Lett. 60:1988;1049.
5. Tanaka S., Onchi M., Nishijima M. Surf. Sci. 191:1987;L756.
6. Kubler L., Hlil E.K., Bolmont D., Gewinner G. Surf. Sci. 183:1987;503.
7. Avouris Ph., Wolkow R. Phys. Rev. B. 39:1989;5091.
8. Colaianni M.L., Chen P.J., Yates J.T. Jr. J. Chem. Phys. 96:1992;7826.
9. Chen P.J., Colaianni M.L., Yates J.T. Jr. Surf. Sci. 274:1992;L605.
10. Colaianni M.L., Chen P.J., Nagashima N., Yates J.T. Jr. J. Appl. Phys. 73:1993;4927.
11. Yoshimura M., Takahashi E., Yao T. J. Vac. Sci. Technol. B. 14:1996;1048.
12. Björkqvist M., Göthelid M., Karlsson U.O. Surf. Sci. 394:1997;L155.
13. Zaibi M.A., Lacharme J.P., Sebenne C.A. Surf. Sci. 404:1998;206.
14. Dufour G., Rochet F., Roulet H., Sirotti F. Surf. Sci. 304:1994;33.
15. Björkqvist M., Göthelid M., Grehk T.M., Karlsson U.O. Phys. Rev. B. 57:1998;2327.
16. Edamoto K., Kubota Y., Onchi M., Nishijima M. Surf. Sci. 146:1984;L533.
17. Stroscio J.A., Bare S.R., Ho W. Surf. Sci. 154:1985;35.
18. Carbone M., Piancastelli M.N., Zanoni R., Comtet G., Dujardin G., Hellner L. Surf. Sci. 370:1997;L179.
19. Piancastelli M.N., Paggel J.J., Weindel Chr., Hasselblatt M., Horn K. Phys. Rev. B. 56:1997;12737.
20. Ezzehar H., Sonnet Ph., Minot C., Stauffer L. Surf. Sci. 454-456:2000;358.
21. Becke A.D. J. Chem. Phys. 98:1993;5648.
22. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1989;785.
23. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;270.
24. Francl M.M., Pietro W.J., Hehre W.J., Binkley J.S., Gordon M.S., DeFrees D.J., Pople J.A. J. Chem. Phys. 77:1982;3654.
25. Dunning T.H. Jr., Hay P.J. Schaefer III H.F. Modern Theoretical Chemistry. 1976;1-28 Plenum Press, New York.
26. Bacalzo-Gladden F., Lin M.C. J. Phys. Chem. B. 103:1999;7270.
27. Bacalzo-Gladden F., Lu X., Lin M.C. J. Phys. Chem. B. 105:2001;4368.
28. Xu X., Kang S.Y., Yamabe T. Bull. Chem. Soc. Jpn. 74:2001;817.
29. Kato S., Kang S.-Y., Xu X., Yamabe T. J. Phys. Chem. B. 105:2001;10340.
30. M.J. Frisch et al., GAUSSIAN 94 Revision B.3, Gaussian Inc., Pittsburgh, PA, 1995.
31. Wang Z.H., Cao Y., Xu G.Q. Chem. Phys. Lett. 338:2001;7.
32. Meade R.D., Vanderbilt D. Phys. Rev. B. 40:1989;3905.
33. Vittadini A., Selloni A. Phys. Rev. Lett. 75:1995;4756.
34. Lee S.-H., Kang M.H. Phys. Rev. Lett. 82:1999;968.
35. Foster J.P., Weinhold F. J. Am. Chem. Soc. 102:1980;7211.