DFT study of adsorption and dissociation of thiophene molecules on Ni(1 1 0)

Surface Science

Volumn 540, Issue 2-3, 2003, Pages 474-490

  Morin, C ^a   Eichler, A ^b   Hirschl, R ^b   Sautet, P ^a   Hafner, J ^b  

^a CNRS   (France)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

Ab initio quantum chemical methods and calculations; Aromatics; Catalysis; Chemisorption

Indexed keywords

ADSORPTION; AROMATIC COMPOUNDS; CATALYSIS; COMPUTER SIMULATION; DISSOCIATION; ELECTRONIC PROPERTIES; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

MOLECULAR DISTORTION;

SURFACE CHEMISTRY;

EID: 0042561789     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(03)00888-4     Document Type: Article

References (45)

1. Wiegand B.J., Friend C.M. Chem. Rev. 92:1992;491.
2. Topsoe H., Clausen B.S., Massoth F.E. Catalysis Science and Technology. vol. 11:1996;Springer, New York.
3. Skotheim T.A. Handbook of Conducting Polymers. 1986;Marcel Dekker, New York.
4. Stöhr J., Kollin E.B., Fischer D.A., Hastings J.A., Zaera F., Sette F. Phys. Rev. Lett. 55:1985;1468.
5. Zaera F., Collin E.B., Gland J.L. Langmuir. 3:1987;555.
6. Heise W.H., Tatarchuk B.J. Surf. Sci. 207:1989;297.
7. Netzer F.P., Bertel E., Goldmann A. Surf. Sci. 201:1988;257.
8. Lang J.F., Masel R.I. Surf. Sci. 183:1987;44.
9. Schoof G.R., Preston R.E., Benziger J.B. Langmuir. 1:1985;313.
10. Preston R.E., Benziger J.B. J. Phys. Chem. 89:1985;5010.
11. Roberts J.T., Friend C.M. Surf. Sci. 186:1987;201.
12. Khan N.A., Hwu H.H., Chen J.G. J. Catal. 205:2002;259.
13. Zaera F., Kollin E.B., Gland J.L. Surf. Sci. 184:1987;75.
14. Cheng L., Bocarsly A.B., Bernasek S.L., Ramanarayanan T.A. Surf. Sci. 374:1997;357.
15. Ohta T. Physica B. 208-209:1995;427.
16. Imanishi A., Yagi S., Yokoyama T., Ohta T. J. Electron Spectrosc. Relat. Phenom. 80:1996;151.
17. Blyth R.I., Mittendorfer F., Hafner J., Sardar S.A., Duschek R., Netzer F.P., Ramsey M.G. J. Chem. Phys. 114:2001;935.
18. Huntley D.R., Mullins D.R., Wingeier M.P. J. Chem. Phys. 100:1996;19620.
19. Koller G., Netzer F.P., Ramsey M.G. Surf. Sci. 421:1999;353.
20. Steinrück H.P. J. Phys.: Condens. Matter. 8:1996;6465. and further references cited therein.
21. Held G., Bessent M.P., Titmuss S., King D.A. J. Chem. Phys. 105:1996;11305.
22. Mittendorfer F., Hafner J. Surf. Sci. 472:2001;133.
23. Morin C., Simon D., Sautet P. J. Phys. Chem. B. 107:2003;2995.
24. Mittendorfer F., Hafner J. Surf. Sci. 492:2001;27.
25. Mittendorfer F., Hafner J. J. Catal. 214:2003;234.
26. Ramsey M.G., Koller G., Kardinal I., Netzer F.P. Surf. Sci. 352:1996;128.
27. Kardinal I., Koller G., Netzer F.P., Ramsey M.G. Thin Solid Films. 327:1998;204.
28. Kardinal I., Netzer F.P., Ramsey M.G. Surf. Sci. Lett. 405:1998;L520.
29. Koller G., Surney S., Netzer F.P., Ramsey M.G. Surf. Sci. 504:2002;11.
30. Kresse G., Hafner J. Phys. Rev. B. 47:1993;558.
31. Kresse G., Furthmüller J. Comput. Mater. Sci. 6:1996;15.
32. Blöchl P.E. Phys. Rev. B. 59:1994;17953.
33. Kresse G., Joubert D. Phys. Rev. B. 59:1999;1758.
34. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
35. Monkhorst H.J., Pack J.D. Phys. Rev. B. 13:1976;5188.
36. Methfessel M., Paxton A. Phys. Rev. B. 40:1989;3616.
37. Mills G., Jónsson H. Phys. Rev. Lett. 7:1994;1124.
38. van Daelen M.A., Li Y.S., Newsam J.M., van Santen R.A. J. Phys. Chem. 100:1996;2279.
39. Mielke S.L., Allison T.C., Truhlar D.G., Schwenke D.W. J. Phys. Chem. 100:1996;12771.
40. Laidler K.J. Chemical Kinetics. third ed. 1987;Harper and Row, New York.
41. Kwiatkowsli J.S., Lesczynski J., Teca I. J. Mol. Struct. 436-437:1997;451.
42. Mittendorfer F., Eichler A., Hafner J. Surf. Sci. 423:1999;1.
43. Ge Q., Jenkins S.J., King D.A. Chem. Phys. Lett. 327:2000;125.
44. Stibor A., Kresse G., Eichler A., Hafner J. Surf. Sci. 99:2002;507.
45. Spišák D., Hafner J. Phys. Rev. B. 63:2001;94418.