DFT calculations of XPS/NEXAFS and IR spectra to elucidate the reaction products of acetonitrile with Si(0 0 1)-2 × 1

Surface Science

Volumn 601, Issue 23, 2007, Pages 5515-5525

  Carniato, S ^a   Rochet, F ^a   Gallet, J J ^a   Bournel, F ^a   Dufour, G ^a   Mathieu, C ^a   Rangan, S ^b  

^a SORBONNE UNIVERSITÉ   (France)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

Acetonitrile; Core excited state energy calculation; Density functional theory; Ketenimine; Near edge X ray absorption fine structure spectroscopy; Silicon surface; Vibrational mode calculation; Vibrational spectroscopy

Indexed keywords

DENSITY FUNCTIONAL THEORY; INFRARED SPECTROGRAPHS; SILICON; VIBRATIONAL SPECTROSCOPY; X RAY ABSORPTION NEAR EDGE STRUCTURE SPECTROSCOPY; X RAY PHOTOELECTRON SPECTROSCOPY;

CORE-EXCITED STATE ENERGY CALCULATION; KETENIMINE; SILICON SURFACE; VIBRATIONAL MODE CALCULATION;

ACETONITRILE;

EID: 36248962690     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.09.039     Document Type: Article

References (22)

1. Tao F., Wang Z.H., Qiao M.H., Liu Q., Sim W.S., and Xu G.Q. J. Chem. Phys. 115 (2001) 8563
2. Bournel F., Gallet J.J., Kubsky S., Dufour G., Rochet F., Simeoni M., and Sirotti F. Surf. Sci. 513 (2002) 37
3. Rangan S., Bournel F., Gallet J.J., Kubsky S., Le Guen K., Dufour G., Rochet F., Sirotti F., Carniato S., and Ilakovac V. Phys. Rev. B 71 (2005) 165319
4. Schwartz M.P., and Hamers R.J. Surf. Sci. 515 (2002) 75
5. Rangan S., Bournel F., Gallet J.J., Kubsky S., Le Guen K., Dufour G., Rochet F., Sirotti F., Piaszenski G., Funke R., Kneppe M., and Köhler U. J. Phys. Chem. B 109 (2005) 12899
6. Tao F., Chen X.F., Wang Z.H., and Xu G.Q. J. Am. Chem. Soc. 124 (2002) 7170
7. Rangan S., Kubsky S., Gallet J.J., Bournel F., Le Guen K., Dufour G., Rochet F., Funke R., Kneppe M., Piaszenski G., and Köhler U. Phys. Rev. B 71 (2005) 125320
8. Tao F., Wang Z.H., and Xu G.Q. J. Phys. Chem. B 106 (2002) 3557
9. Rangan S., Gallet J.J., Bournel F., Kubsky S., Le Guen K., Dufour G., Rochet F., Sirotti F., Carniato S., and Ilakovac V. Phys. Rev. B 71 (2005) 165318
10. Rochet F., Bournel F., Carniato S., Dufour G., Gallet J.J., Ilakovac V., Le Guen K., Rangan S., Kubsky S., and Sirotti F. Int. J. Nanosci. 6 (2007) 85
11. Mui C., Filler M., Bent S.F., and Musgrave C.B. J. Phys. Chem. B 107 (2003) 12256
12. Bournel F., Carniato S., Dufour G., Gallet J.J., Ilakovac V., Rangan S., Rochet F., and Sirotti S. Phys. Rev. B 73 (2006) 125345
13. Schwartz M.P., and Hamers R.J. Surf. Sci. 601 (2007) 945
14. Johnson R.P. Chem. Rev. 89 (1989) 1111
15. http://www.msg.ameslab.gov/GAMESS/GAMESS.html.
16. Becke A. J. Chem. Phys. 98 (1993) 5648
17. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. Carniato S., Ilakovac V., Gallet J.J., Kukk E., and Luo Y. Phys. Rev. A 71 (2005) 022511
19. Triguero L. J. Electron Spectrosc. Rel. Phenom. 104 (1999) 195
20. Ziegler T., Rauk A., and Baerends E.J. Theor. Chim. Acta 43 (1977) 261
21. Langhoff P.W. Chem. Phys. Lett. 22 (1973) 60
22. Davies J.E.D. J. Mol. Struct. 9 (1971) 483