Nitrogen 1s NEXAFS and XPS spectroscopy of NH3 -saturated Si(001)- 2×1: Theoretical predictions and experimental observations at 300 K

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 20, 2009, Pages

  Mathieu, C ^a   Bai, Xuxu ^a,e   Bournel, F ^a   Gallet, J J ^a   Carniato, S ^a   Rochet, F ^a   Sirotti, F ^b   Silly, M G ^b   Chauvet, C ^b   Krizmancic, D ^c   Hennies, F ^d  

^a Universit Pierre et Marie Curie Paris 6   (France)

^b SYNCHROTRON SOLEIL   (France)

^c LABORATORIO TASC   (Italy)

^d LUND UNIVERSITY   (Sweden)

^e NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 67649130772     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.205317     Document Type: Article

References (55)

1. M. Fujisawa, Y. Taguchi, Y. Kuwahara, M. Onchi, and M. Nishijima, Phys. Rev. B 39, 12918 (1989). 10.1103/PhysRevB.39.12918
2. P. A. Taylor, R. M. Wallace, W. J. Choyke, M. J. Dresser, and J. T. Yates, Jr., Surf. Sci. 215, L286 (1989). 10.1016/0039-6028(89)90693-6
3. C. U. S. Larsson and A. S. Flodström, Surf. Sci. 241, 353 (1991). 10.1016/0039-6028(91)90095-A
4. C. U. S. Larsson, C. B. M. Andersson, N. P. Prince, and A. S. Flodström, Surf. Sci. 271, 349 (1992). 10.1016/0039-6028(92)90899-H
5. J. L. Bischoff, F. Lutz, D. Bolmont, and L. Kubler, Surf. Sci. 251-252, 170 (1991). 10.1016/0039-6028(91)90975-X
6. G. Dufour, F. Rochet, H. Roulet, and F. Sirotti, Surf. Sci. 304, 33 (1994). 10.1016/0039-6028(94)90750-1
7. K. T. Queeney, Y. J. Chabal, and K. Raghavachari, Phys. Rev. Lett. 86, 1046 (2001). 10.1103/PhysRevLett.86.1046
8. M. Z. Hossain, Y. Yamashita, K. Mukai, and J. Yoshinobu, Phys. Rev. B 68, 235322 (2003). 10.1103/PhysRevB.68.235322
9. J. W. Kim and H. W. Yeom, Surf. Sci. 546, L820 (2003). 10.1016/j.susc.2003.09.024
10. J. H. G. Owen, D. R. Bowler, S. Kusano, and K. Miki, Phys. Rev. B 72, 113304 (2005). 10.1103/PhysRevB.72.113304
11. D. R. Bowler and J. H. G. Owen, Phys. Rev. B 75, 155310 (2007). 10.1103/PhysRevB.75.155310
12. O. N. Chung, H. Kim, J.-Y. Koo, and S. Chung, Phys. Rev. B 74, 193312 (2006). 10.1103/PhysRevB.74.193312
13. J. C. F. Rodriguez-Reyes and A. V. Teplyakov, Phys. Rev. B 76, 075348 (2007). 10.1103/PhysRevB.76.075348
14. O. N. Chung, H. Kim, J.-Y. Koo, and S. Chung, Surf. Sci. Lett. 602, L69 (2008). 10.1016/j.susc.2008.04.013
15. J. H. G. Owen and D. R. Bowler, Surf. Sci. 602, 3760 (2008). 10.1016/j.susc.2008.09.045
16. J.-Y. Koo, H. Kim, O. N. Chung, and S. Chung, Surf. Sci. 602, 3763 (2008). 10.1016/j.susc.2008.09.035
17. X. Cao and R. J. Hamers, J. Am. Chem. Soc. 123, 10988 (2001). 10.1021/ja0100322
18. X. Cao, S. K. Coulter, M. D. Ellison, H. Liu, and R. J. Hamers, J. Phys. Chem. B 105, 3759 (2001). 10.1021/jp003329f
19. M. Z. Hossain, S. Machida, Y. Yamashita, K. Mukai, and J. Yoshinobu, J. Am. Chem. Soc. 125, 9252 (2003). 10.1021/ja034413m
20. M. Z. Hossain, S. Machida, Y. Yamashita, K. Mukai, and J. Yoshinobu, J. Phys. Chem. B 108, 4737 (2004). 10.1021/jp037982p
21. J. Yoshinobu, Prog. Surf. Sci. 77, 37 (2004). 10.1016/j.progsurf.2004.07. 001
22. Y. Widjaja and C. B. Musgrave, J. Chem. Phys. 120, 1555 (2004). 10.1063/1.1631932
23. G. M. Rignanese and A. Pasquarello, Appl. Phys. Lett. 76, 553 (2000). 10.1063/1.125815
24. G. M. Rignanese and A. Pasquarello, Surf. Sci. 490, L614 (2001). 10.1016/S0039-6028(01)01343-7
25. S. Carniato, J.-J. Gallet, F. Rochet, G. Dufour, F. Bournel, S. Rangan, A. Verdini, and L. Floreano, Phys. Rev. B 76, 085321 (2007). 10.1103/PhysRevB.76.085321
26. N. Franco, J. Avila, M. E. Davila, M. C. Asensio, D. P. Woodruff, O. Schaff, V. Fernandez, K.-M. Schindler, V. Fritzsche, and A. M. Bradshaw, Phys. Rev. Lett. 79, 673 (1997). 10.1103/PhysRevLett.79.673
27. T. R. Leftwich and A. V. Teplyakov, Surf. Sci. Rep. 63, 1 (2008).
28. F. Rochet, F. Bournel, S. Carniato, G. Dufour, J.-J. Gallet, V. Ilakovac, K. L. Guen, S. Rangan, F. Sirotti, and S. Kubsky, Int. J. Nanosci. 6, 85 (2007). 10.1142/S0219581X07004328
29. We could think of isocyanates (to form a urea linkage), acyl chlorides/acid anhydrides (to form amides), ketones/aldehydes (to form imines), whose reaction with amines could be tested at room temperature and under low gas pressure (in the range 10-9 - 10-7 mbar).
30. J. C. F. Rodriguez-Reyes and A. V. Teplyakov, J. Phys. Chem. C 111, 16498 (2007). 10.1021/jp074656r
31. J. Gardener, J. H. G. Owen, K. Miki, and S. Heutz, Surf. Sci. 602, 843 (2008). 10.1016/j.susc.2007.11.031
32. J. Stöhr, NEXAFS Spectroscopy, Springer Series in Surface Sciences (Springer-Verlag, Berlin, 1992).
33. http://www.synchrotron-soleil.fr/portal/page/portal/Recherche/ LignesLumiere/TEMPO
34. With a miscut angle α, the average number of Si2 dimers in a row on a terrace, is n dimer terrace = 1 2×tanα - 1 2.
35. M. Dürr, Z. Hu, A. Biedermann, U. Höfer, and T. F. Heinz, Phys. Rev. B 63, 121315 (R) (2001). 10.1103/PhysRevB.63.121315
36. http://www.msg.ameslab.gov/GAMESS/GAMESS.html
37. A. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
38. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
39. X. Xu and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 101, 2673 (2004). 10.1073/pnas.0308730100
40. T. Todorova, A. P. Seitsonen, J. Hutter, I.-F. W. Kuo, and C. J. Mundy, J. Phys. Chem. B 110, 3685 (2006). 10.1021/jp055127v
41. J.-H. Cho and K. S. Kim, Phys. Rev. B 62, 1607 (2000). 10.1103/PhysRevB.62.1607
42. S. Rangan, F. Bournel, J.-J. Gallet, S. Kubsky, K. Le Guen, G. Dufour, F. Rochet, F. Sirotti, S. Carniato, and V. Ilakovac, Phys. Rev. B 71, 165319 (2005). 10.1103/PhysRevB.71.165319
43. S. Carniato, F. Rochet, J.-J. Gallet, F. Bournel, G. Dufour, and C. Mathieu, Surf. Sci. 601, 5515 (2007). 10.1016/j.susc.2007.09.039
44. S. Carniato, V. Ilakovac, J.-J. Gallet, E. Kukk, and Y. Luo, Phys. Rev. A 71, 022511 (2005). 10.1103/PhysRevA.71.022511
45. L. Triguero, J. Electron Spectrosc. Relat. Phenom. 104, 195 (1999). 10.1016/S0368-2048(99)00008-0
46. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977). 10.1007/BF00551551
47. P. W. Langhoff, Chem. Phys. Lett. 22, 60 (1973). 10.1016/0009-2614(73) 80534-2
48. The computation of the energy Hessian included in the GAMESS package (Ref. of the present paper) permits the prediction of vibrational frequencies.
49. S. Carniato, J. Chem. Phys. 126, 224307 (2007). 10.1063/1.2736700
50. S. Carniato and P. Millié, J. Chem. Phys. 116, 3521 (2002). 10.1063/1.1446025
51. S. Carniato and Y. Luo, J. Electron Spectrosc. Relat. Phenom. 142, 163 (2005). 10.1016/j.elspec.2004.09.027
52. F. J. Himpsel, B. S. Meyerson, F. R. McFeely, J. F. Morar, A. Taleb-Ibrahimi, and J. A. Yarmoff, in Core Level Spectroscopy at Silicon Surfaces and Interfaces, Proceedings of the International School of Physics "Enrico Fermi," Course CVIII, Varenna, (1988) Vol. 222, edited by, M. Campagna, and, R. Rosei, (North-Holland, Amsterdam, 1990).
53. K. C. Prince, M. Vondráček, J. Karvonen, M. Coreno, R. Camilloni, L. Avaldi, and M. de Simone, J. Electron Spectrosc. Relat. Phenom. 101-103, 141 (1999). 10.1016/S0368-2048(98)00436-8
54. Changes in the calculated IP can be viewed as "final-state" effects: the relaxation energy, i.e. the ability of the system to screen out the nitrogen core hole, increases with the silicon cluster size. On the other hand, Mulliken charges in the ground state do not vary much with increasing the silicon cluster size [they amount to -0.71, -0.73 and -0.71unit charge for SiH3, Si (SiH3) 3, and Si9 H12, respectively].
55. As the calculation of the vibrational fine structure of the N 1s spectrum of paired amines was largely beyond the scope of the present paper, we have assumed here that we can sum two, split apart, components having the same width as that calculated for an isolated amine. As a matter of facts, the H bond between two amines is relatively weak (the N-N distance is in the range 3.3-3.55 Å). Stronger H bonds may have non-negligible effects on component widths. Indeed in the case of the water dimer (O-O distance of 2.91 Å, see Ref.), the hydrogen bonding and the drastic change in water-dimer potential under O 1s core ionization are responsible for an anomalously strong vibrational broadening of both the donor and acceptor oxygens. See V. C. Felicíssimo, I. Minkov, F. F. Guimaraes, F. Gel'mukhanov, A. Cesar, and H. Ågren, Chem. Phys. 312, 311 (2005). 10.1016/j.chemphys.2004.12.006