Adsorption and decomposition of FCN on Si (100)-(2×1) surface: A density functional theory study

Journal of Molecular Structure: THEOCHEM

Volumn 724, Issue 1-3, 2005, Pages 25-30

  Hu, Jian Ming ^a,b,c   Li, Yi ^a,c   Zhang, Yong Fan ^a,c   Li, Jun Qian ^a,c   Chen, Yong ^a  

^a FUZHOU UNIVERSITY   (China)

^b The Chinese People's Armed Police Force   (China)

^c FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

Author keywords

Adsorption; Decomposition; Density functional theory; FCN; FNC; Si (100) surface

Indexed keywords

EID: 20344408074     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.03.013     Document Type: Article

References (35)

1. H.M. van Hardeveld, R.A. van Santen, and J.W. Niemantsverdriet J. Phys. Chem. B 101 1997 7901
2. F.P. Netzer, and M.G. Ramsey Crit. Rev. Solid State Mat. Sci. 17 1992 397
3. J.M. Hu, Adsorption and Interaction of CN-Containing Molecules on the Transition Metal Surfaces: A Density Functional Study. Doctorial Thesis, Fuzhou University, 2004.
4. X. Lu, and M.C. Lin Int. Rev. Phys. Chem. 21 2002 137 (and references therein)
5. Y. Bu, L. Ma, and M.C. Lin J. Phys. Chem. 97 1993 7081
6. Y. Bu, L. Ma, and M.C. Lin J. Phys. Chem. 97 1993 11797
7. Y. Bu, L. Ma, and M.C. Lin J. Phys. Chem. 99 1995 1046
8. N. Shirota, S. Tagi, M. Taniguchi, and E. Hashimoto J. Vac. Sci. Technol. A 18 2000 2578
9. F. Bacalzo-Gladden, X. Lu, and M.C. Lin J. Phys. Chem. B 105 2001 4368
10. F. Bacalzo-Gladden, D.G. Musaev, and M.C. Lin J. Chin. Chem. Soc. Taipei 46 1999 395
11. J.M. Hu, Y. Li, J.Q. Li, Y.F. Zhang, and Y. Chen J. Theor. Comput. Chem. 3 2004 471
12. P. Rajasekar, E.B. Kadossov, T. Watt, and N.F. Materer Surf. Sci. 515 2002 421
13. P. Rajasekar, E.B. Kadossov, T. Watt, L.J. Baker, and N.F. Materer J. Phys. Chem. B 107 2003 7726
14. E.B. Kadossov, P. Rajasekar, and N.F. Materer Chem. Phys. Lett. 370 2003 548
15. E.B. Kadossov, P. Rajasekar, and N.F. Materer J. Phys. Chem. B 108 2004 303
16. X. Lu, X. Xu, J. Wu, N. Wang, and Q. Zhang New J. Chem. 26 2002 160
17. A.D. Becke J. Chem. Phys. 98 1993 5648
18. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, gaussian 03, Revision B.01, Gaussian, Inc., Pittsburgh, PA, 2003.
20. T.J. Lee, J.M.L. Martin, C.E. Dateo, and P.R. Taylor J. Phys. Chem. 99 1995 15858
21. C. Degli Esposti, P.G. Favero, S. Serenellini, and G. Cazzoli J. Mol. Struct. 82 1982 221
22. V.K. Wang, and J. Overend Spectrochim. Acta 29a 1973 1623
23. D.E. Milligan, and M.E. Jacox J. Chem. Phys. 47 1967 278
24. E. Heilbronner, V. Hornung, and K.A. Muszkat Helv. Chim. Acta 53 1970 347
25. J.M. Hu, Y. Li, J.Q. Li, Y.F. Zhang, and L.X. Zhou Acta Chim. Sinica 61 2003 476
26. Y. Li, J.M. Hu, and J.Q. Li The Eighth Nation Quantum Chemistry Academic Congress 2002 Changchun China p. 87
27. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
28. M.R. Albert, and J.T. Yates Jr. The Surface Scientist's Guide to Organometallic Chemistry 1987 ACS Washington, DC p. 29
29. K. Kunimatsu, H. Seki, W.G. Golden, J.G. Gordon II, and M.R. Philpott Surf. Sci. 158 1985 596
30. J.M. Hu, Y. Li, J.Q. Li, Y.F. Zhang, and K.N. Ding Acta Chim. Sinica 62 2004 1885
31. Y.J. Yin The Handbook of the Physics and Chemistry 1988 Altitude Education Publishing Company Beijing pp. 384-385, see also pages 374 and 582
32. L. Wade Organic Chemistry 1995 Prentice-Hall Englewood Cliffs, NJ
33. G. Herzberg Spectra of Diatomic Molecules 1950 Van Nostrand Reinfourfold New York
34. J.M. Hu, J.Q. Li, Y. Li, Y.F. Zhang, and W. Lin Acta Phys. -Chim. Sinica 20 2004 27
35. F. Ample, A. Clotet, and J.M. Ricart Surf. Sci. 558 2004 111