Recent advances in the practical and accurate calculation of core and valence XPS spectra of polymers: From interpretation to simulation?

Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

Volumn 131, Issue 1-4, 1997, Pages 1-12

  Bureau, Christophe ^a   Chong, Delano P ^b   Endo, Kazunaka ^c   Delhalle, Joseph ^d   Lecayon, Gérard ^a   Le Moël, Alain ^a  

^a CEA SACLAY   (France)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

^c Mitsubishi Paper Mills Ltd   (Japan)

^d UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPOSITION; COMPUTER SIMULATION; POLYACRYLONITRILES; POLYSILANES; POLYTETRAFLUOROETHYLENES; VINYL RESINS; X RAY PHOTOELECTRON SPECTROSCOPY;

CORE ELECTRON BINDING ENERGY (CEBE); DENSITY FUNCTIONAL THEORY (DFT); VALENCE ELECTRON BINDING ENERGY (VEBE);

POLYMERS;

EID: 0031549160     PISSN: 0168583X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0168-583X(97)00410-2     Document Type: Article

References (71)

1. S. Hüfner, in: Photoelectron Spectroscopy, eds. M. Cardona, P. Fulde, K. von Klitzing and H.-J. Queisser (Springer-Verlag Springer Series in Solid-State Physics 82, Berlin, Heidelberg, 1995) p. 31.
2. See, e.g.: C.S. Fadley, in: Electron Spectroscopy: Theory, Techniques and Applications, eds. C.R. Brundle and A.D. Baker, (Academic Press, London, New York, San Francisco, 1977) Vol. 2, p. 75.
3. U. Gelius, Phys. Scripta 9 (1974) 133.
4. A. Naves de Brito, S. Svensson, H. Ågren and J. Delhalle, J. Electron Spectrosc. Relat. Phenom. 63 (1993) 239, and references therein.
5. J. Delhalle, J. Riga, J.P. Denis, M. Deleuze and M. Dosiere, Chem. Phys. Lett. 210 (1993) 21.
6. M. Deleuze, J.P. Denis, J. Delhalle and B.T. Pickup, J. Phys. Chem. 97 (1993) 5115.
7. T. Koopmans, Physica 1 (1933) 104.
8. M.E. Schwartz, in: Application of Electronic Structure Theory, ed. H.F. Schaeffer III (Plenum Press, New York, 1977) p. 357.
9. G. Hennico, J. Delhalle, C. Boiziau and G. Lécayon, J. Chem. Soc. Faraday Trans. 86 (1990) 1025.
10. E. Orti and J.L. Brédas, J. Chem. Phys. 89 (1988) 1009.
11. J.L. Brédas and T.C. Clarke, J. Chem. Phys. 86 (1987) 253.
12. P. Boulanger, C. Magermans, J.J. Verbist, J. Delhalle and D.S. Urch, Macromolecules 24 (1991) 2757.
13. C. Bureau, D.P. Chong, G. Lécayon and J. Delhalle, J. Electron Spectrosc. Relat. Phenom. 83 (1997) 227.
14. G.Y. Csanak, H.S. Taylor and R. Yaris, Adv. Atom. Mol. Phys. 17 (1971) 287.
15. L.S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36 (1977) 205.
16. W. von Niessen, J. Schirmer and L.S. Cederbaum, Comput. Phys. Rep. 1 (1984) 57.
17. A.J. Layzer, Phys. Rev. 129 (1963) 897.
18. M.E. Casida and D.P. Chong, Phys. Rev. A 40 (1989) 4837; Erratum, Phys. Rev. A 44 (1991) 6141.
19. M.E. Casida and D.P. Chong, Phys. Rev. A 40 (1989) 4837; Erratum, Phys. Rev. A 44 (1991) 6141.
20. M.E. Casida and D.P. Chong, Phys. Rev. A 44 (1991) 5773.
21. M.E. Casida and D.P. Chong, submitted.
22. D.E. Feller and the ECCE Team; the EMSL project, Pacific Northwest Laboratory, 1994 (http://www.emsl.pnl.gov:2080).
23. D.P. Chong, Chem. Phys. Lett. 232 (1995) 486.
24. J.C. Slater, Adv. Quantum Chem. 6 (1972) 1.
25. A.R. Williams, R.A. de Groot and C.B. Sommers, J. Chem. Phys. 63 (1975) 628.
26. (a) D.P. Chong, Can. J. Chem. 74 (1996) 1005.
27. (b) D.P. Chong, C.-H. Hu and P. Duffy, Chem. Phys. Lett. 249 (1996) 491.
28. (c) M. Pulfer, C.-H. Hu and D.P. Chong, submitted to Chem. Phys.
29. (d) C. Bureau and D.P. Chong, Chem. Phys. Lett. 264 (1997) 186.
30. P. Duffy and D.P. Chong, Org. Mass. Spectr. 28 (1993) 321.
31. C. Bureau, D.P. Chong, S. Kranias, I. George, P. Viel and G. Lécayon, J. Phys. Chem., to be published.
32. I. George, P. Viel, C. Bureau, J. Suski and G. Lécayon, Surf. Interf. Analysis 24 (1996) 774.
33. (a) L. Åsbrink, C. Fridh and E. Lindholm, Chem. Phys. Lett. 52 (1977) 69.
34. (b) Quantum Chemistry Program Exchange, 12 (1980) 398.
35. (c) E. Lindholm and L. Åsbrink, in: Molecular Orbitals and their Energies Studied by the Semi-Empirical HAM Method (Springer, Berlin, 1985).
36. D.P. Chong, Theoret. Chim. Acta (Berlin) 51 (1979) 55.
37. A. Pople and D.L. Beveridge, in: Approximate Molecular Orbital Theory, (McGraw-Hill, New York, 1970).
38. G.D. Purvis and Y. Öhrn, J. Chem. Phys. 60 (1974) 4063.
39. S. de Bruijn, Chem. Phys. Lett. 52 (1977) 76.
40. D.P. Chong, J. Mol. Sci. (Wuhan, China) 2 (1982) 55.
41. (a) M. Aida, Y. Kaneda, N. Kobayashi, K. Endo and D.P. Chong, Bull. Chem. Soc. Jpn. 67 (1994) 2972.
42. (b) K. Endo, C. Inoue, Y. Kaneda, M. Aida, N. Kobayashi and D.P. Chong, Bull. Chem. Soc. Jpn. 68 (1995) 528.
43. (c) K. Endo, Y. Kaneda, M. Aida and D.P. Chong, J. Phys. Chem. Solids 56 (1995) 1140.
44. J.F. Janak, Phys. Rev. B 18 (1978) 7165.
45. (a) A. St Amant and D.R. Salahub, Chem. Phys. Lett. 169 (1990) 387.
46. (b) A. St Amant, Ph.D. Thesis, Université de Montréal (1991).
47. C. Bureau and D.P. Chong, in: Proc. 2nd Int. Congress on Polymer Surfaces and Interfaces: from Model to Real Systems, Namur, Belgium, 1996.
48. E. Clementi and D.L. Raimondi, J. Chem. Phys. 38 (1963) 2686.
49. G. Beamson and D. Briggs, in: High Resolution XPS or Organic Polymers (Wiley, Chichester, 1992) pp. 184 and 186.
50. T. Fujikawa, T. Ohta and H. Kuroda, Bull. Soc. Jpn. 49 (1976) 1486.
51. A.O. Barry, B. Riedl, A. Adnot and S.C. Kaliaguine, J. Electron Spectrosc. Relat. Phenom. 57 (1991) 47.
52. J. Delhalle, J.M. André, S. Delhalle, J.J. Pireaux, R. Caudano and J.J. Verbist, J. Chem. Phys. 60 (1974) 595.
53. M. Raynaud, J. Riga, C. Reynaud and Y. Ellinger, J. Electron Spectrosc. Relat. Phenom. 53 (1991) 251.
54. D. Mathieu, M. Defranceschi, G . Lécayon and J. Delhalle, Chem. Phys. 188 (1994) 183.
55. D. Mathieu, Ph.D. Thesis, Université de Grenoble, France (1993).
56. E.P. Plueddeman, in: Fundamentals of Adhesion, Lieng-Huang Lee (ed.) (1992) p. 279.
57. (a) E.P. Plueddeman, J. Adhes. Sci. Technol. 5 (1991) 261.
58. (b) H. Linde and R.T. Gleason, J. Polym. Sci. Polym. Chem. 22 (1984) 3034.
59. (c) L.P. Buchwalter, J. Adhes. Sci. Technol. 4 (1990) 697.
60. (d) V.A. Ogarev and S.L. Selector, Prog. Org. Coat. 21 (1992) 135.
61. O. Hess, M. Caffarel, J. Langlet, J. Caillet, C. Hiszoon and P. Claverie, in: Proc. Physical Chemistry on Modelling of Molecular Structures and Properties in Physical Chemistry and Biophysics, Nancy, France, 1989, J.L. Rivail (ed.) (Elsevier, Amsterdam, 1990).
62. C.R. Brundle and D.W. Turner, Proc. Roy. Soc. London Ser. A 307 (1968) 27.
63. G. Bieri, A. Schmelzer, L. Åsbrink and M. Jonsson, Chem. Phys. 49 (1980) 213.
64. A. Cornford, D.C. Frost, C.A. McDowell, J.L. Ragle and I.A. Stenhouse, J. Chem. Phys. 54 (1971) 2651.
65. D. Turner, C. Baker, A.D. Baker and C. Brundle, in: Molecular Photoelectron Spectroscopy (Wiley Interscience, New York, 1971).
66. K. Endo, Private communication.
67. (a) U. Gelius and K. Siegbahn, Faraday Discuss. Chem. Soc. 54 (1972) 257.
68. (b) U. Gelius, J. Electron Spectrosc. Relat. Phenom. 5 (1974) 985.
69. V.I. Nefedov, N.P. Sergushin, I.M. Band and M.B. Trzhaskovskaya, J. Electron Spectrosc. Relat. Phenom. 2 (1973) 383.
70. M.S. Deleuze and L.S. Cederbaum, Phys. Rev. B 53 (1996) 13326.
71. M.S. Deleuze and L.S. Cederbaum, in: Proc. 2nd Int. Congress on Polymer Surfaces and Interfaces: from Model to Real Systems, Namur, Belgium, 1996.