The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation

Journal of Chemical Physics

Volumn 118, Issue 11, 2003, Pages 5115-5131

  Fosser, Kari A ^a   Nuzzo, Ralph G ^a   Bagus, Paul S ^b   Wöll, Christof ^c  

^a University of Illinois at Urbana Champaign   (United States)

^b TEXAS A AND M UNIVERSITY   (United States)

^c RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; ADSORPTION; BINDING ENERGY; CHARGE TRANSFER; COPPER; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULAR ORIENTATION; MOLECULAR VIBRATIONS; REFLECTION;

CYCLOHEXANE; METAL INDUCED SOFTENING; PLANAR ORIENTATION; REFLECTION ABSORPTION INFRARED SPECTROSCOPY;

PARAFFINS;

EID: 0037444589     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1546266     Document Type: Article

References (62)

1. G. A. Somorjai, Introduction to Surface Chemistry and Catalysis (Wiley, New York, 1994).
2. Intermolecular and Surface Forces, edited by J. N. Israelachivili (Academic, London, 1991).
3. B. M. Law, Prog. Surf. Sci. 66, 159 (2001).
4. S. D. Kevan, D. C. Skelton, and D.-H. Wei, Crit. Rev. Surf. Chem. 4, 77 (1994).
5. G. Ertl and H. J. Freund, Phys. Today 52, 32 (1999).
6. W. M. H. Sachtler, Ber. Bunsenges. Phys. Chem. 99, 1295 (1995).
7. P. J. Feibelman, Annu. Rev. Phys. Chem. 40, 261 (1989).
8. G. Blyholder, J. Phys. Chem. 68, 2772 (1964).
9. P. S. Bagus, K. Hermann, W. Müller, and C. J. Nelin, Phys. Rev. Lett. 57, 1496 (1986).
10. A. Fohlisch, M. Nyberg, J. Hasselstrom, O. Karis, L. G. M. Pettersson, and A. Nilsson, Phys. Rev. Lett. 85, 3309 (2000).
11. K. Hermann and M. Witko, Surf. Sci. 337, 205 (1995).
12. L. G. M. Pettersson, H. Agren, Y. Luo, and L. Triguero, Surf. Sci. 408, 1 (1998).
13. L. Triguero, L. G. M. Petterson, B. Minaev, and H. Agren, J. Chem. Phys. 108, 1193 (1998).
14. L. Triguero, A. Fohlisch, P. Väterlein, J. Hasselstrom, M. Weinelt, L. G. M. Pettersson, Y. Luo, H. Agren, and A. Nilsson, J. Am. Chem. Soc. 122, 12310 (2000).
15. J. Chatt and L. A. Duncanson, J. Chem. Soc. 1953, 2939.
16. M. J. S. Dewar, Bull. Soc. Chim. Fr. 18, C79 (1951).
17. J. E. Demuth, H. Ibach, and S. Lehwald, Phys. Rev. Lett. 40, 1044 (1978).
18. N. Sheppard and C. d. l. Cruz, Adv. Catal. 42, 181 (1998).
19. R. Raval and M. A. Chesters, Surf. Sci. 219, L505 (1989).
20. M. J. Hostetler, W. L. Manner, R. G. Nuzzo, and G. S. Girolami, J. Phys. Chem. 69, 15269 (1995).
21. R. Raval, S. F. Parker, and M. A. Chesters, Surf. Sci. 289, 227 (1993).
22. J. Y. Saillard and R. Hoffmann, J. Am. Chem. Soc. 106, 2006 (1984).
23. E. Shustorovich and R. C. Baetzold, J. Phys. Chem. 87, 1100 (1983).
24. D. B. Kang and A. B. Anderson, J. Am. Chem. Soc. 107, 7858 (1985).
25. C. Wöll, K. Weiss, and P. S. Bagus, Chem. Phys. Lett. 332, 553 (2000).
26. Y. J. Chabal, Surf. Sci. Rep. 8, 211 (1988).
27. R. Martel and P. McBreen, J. Phys. Chem. B 101, 4966 (1997).
28. K. A. Fosser, R. G. Nuzzo, P. S. Bagus, and C. Wöll, Angew. Chem. Int. Ed. Engl. 41, 1735 (2002).
29. J. Wang and P. H. McBreen, Surf. Sci. 392, L45 (1997).
30. A. V. Teplyakov, B. E. Bent, J. Eng, and J. G. Chen, Surf. Sci. 399, L342 (1998).
31. B. C. Wiegand, S. P. Lohokare, and R. G. Nuzzo, J. Phys. Chem. 97, 11553 (1993).
32. M. J. Hostetler, R. G. Nuzzo, G. S. Girolami, and L. H. Dubois, J. Phys. Chem. 98, 2952 (1994).
33. T. Shimanouchi, Tables of Molecular Vibrational Frequencies: Consolidated Volume I (National Bureau of Standards, Washington, D.C., 1972).
34. W. L. Manner, M. J. Hostetler, G. S. Girolami, and R. G. Nuzzo, J. Phys. Chem. B 103, 6752 (1999).
35. G. Witte, K. Weiss, P. Jakob, J. Braun, K. L. Kostov, and C. Wöll, Phys. Rev. Lett. 80, 121 (1998).
36. M. Yamamoto, Y. Sakurai, Y. Hosoi, H. Ishii, E. Ito, K. Kajikawa, Y. Ouchi, and K. Seki, Surf. Sci. 427-428, 388 (1999).
37. M. Yamamoto, Y. Sakurai, Y. Hosoi, H. Ishii, K. Kajikawa, Y. Ouchi, and K. Seki, J. Phys. Chem. B 104, 7370 (2000).
38. These calculations were carried out using the Gaussian 98 software package: M. J. Frisch, G. W. Trucks, H. S. Schlegel et al., Gaussian, Inc., Pittsburgh, PA, 1999.
39. B. C. Laskowski, and P. S. Bagus, Surf. Sci. 138, 1142 (1984).
40. The basis given in Ref. 35 has additionally been augmented by a diffuse p function with exponent 0.04. The inclusion of this diffuse function substantially reduces basis set superposition effects.
41. P. S. Bagus, K. Weiss, A. Schertel, C. Wöll, W. Braun, C. Hellwig, and C. Jung, Chem. Phys. Lett. 248, 129 (1996).
42. We follow common practice in giving the scaling factor to 3 significant figures; however, this many figures is not statistically significant.
43. J. A. Pople, A. P. Scott, M. W. Wong, and L. Radon, Isr. J. Chem. 33, 345 (1993).
44. Handbook of Chemistry and Physics, Vol. 80, edited by D. R. Lide (CRC, New York, 1990).
45. 13/s.
46. M. Brookhart and M. L. H. Green, J. Organomet. Chem. 250, 395 (1983).
47. N. D. Lang and W. Kohn, Phys. Rev. B 1, 4555 (1970).
48. N. D. Lang and W. Kohn, Phys. Rev. B 3, 1215 (1971).
49. P. S. Bagus, V. Staemmler, and C. Wöll, Phys. Rev. Lett. 89, 096104 (2002).
50. P. S. Bagus, K. Hermann and C. W. Bauschlichter, J. Chem. Phys. 80, 4378 (1984).
51. P. S. Bagus and F. Illas, J. Chem. Phys. 96, 8962 (1992).
52. P. S. Bagus and F. Illas, in Encyclopedia of Computational Chemistry, Vol. 4, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, and H. F. Schaefer (Wiley, Chichester, 1998), pp. 2870-2887.
53. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
54. B. J. Persson and P. R. Taylor, Theor. Chim. Acta (to be published).
55. K. Wandelt and J. E. Hulse, J. Chem. Phys. 80, 1340 (1984).
56. H. Ishii, E. Morikawa, S. J. Tang et al., J. Electron Spectrosc. Relat. Phenom. 103, 559 (1999).
57. H. Ishii, K. Sugiyama, E. Ito, and K. Seki, Adv. Mater. 11, 605 (1999).
58. See Ref. 30 for data on a series of other saturated hydrocarbons adsorbed on this surface.
59. W. L. Manner, A. R. Bishop, G. S. Girolami, and R. G. Nuzzo, J. Phys. Chem. 102, 8816 (1998).
60. G. Witte and C. Wöll, J. Chem. Phys. 103, 5860 (1995).
61. E. Cooper, A. M. Coats, and R. Raval, J. Chem. Soc. Faraday Trans. 91, 3703 (1995).
62. R. Asmundsson and P. Uvdal, J. Chem. Phys. 112, 366 (2000).