Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)

Journal of Chemical Physics

Volumn 125, Issue 3, 2006, Pages

  Kolczewski, C ^a   Williams, F J ^b   Cropley, R L ^b   Vaughan, O P H ^b   Urquhart, A J ^b   Tikhov, M S ^b   Lambert, R M ^b   Hermann, K ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BENZENE; COPPER; ISOMERS; PHASE EQUILIBRIA; SPECTROSCOPIC ANALYSIS;

ALLYLBENZENE; ANGLE-RESOLVED NEXAFS SPECTRA; PHENYLPROPENE ISOMERS; TOTAL ENERGY OPTIMIZATIONS;

PROPYLENE;

EID: 33746284226     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2212398     Document Type: Article

References (36)

1. R. Püttner, M. Domke, and G. Kaindl, Phys. Rev. A 57, 297 (1998).
2. V. Carravetta, G. Polzonetti, G. lucci, M. V. Russo, G. Paolucci, and M. Barnaba, Chem. Phys. Lett. 288, 37 (1998).
3. J. Stöhr, NEXAFS Spectroscopy, in Springer Series in Surface Science Vol 25, edited by G. Ertl, R. Comer, and D. L. Mills (Springer, Heidelberg, 1996).
4. M. Neuber, M. Zharnikov, J. Walz, and M. Grunze, Surf. Rev. Lett. 6, 53 (1999).
5. K. Weiss, S. Geben, M. Wühn, H. Wadepohl. and C. Wöll, J. Vac. Sci. Technol. A 16, 1017 (1998).
6. D. Menzel, G. Rocker, H. P. Steinrück, D. Coulman, P. A. Heimann, W. Huber, P. Zebisch, and D. R. Lloyd, J. Chem. Phys. 96, 1724 (1992).
7. T. Okajima, K. Teramoto, R. Mitsumoto, H. Oji, Y. Yamamoto, I. Mori, H. Ishii, Y. Ouchi, and K. Seki, J. Phys. Chem. A 102, 7093 (1998).
8. J. G. Chen, Surf. Sci. Rep. 30, 5 (1997).
9. R. L. Cropley, F. J. Williams, O. P. H. Vaughan, A. J. Urquhart, M. S. Tikhov, and R. M. Lambert, Surf. Sci. 578, L85 (2005).
10. F. J. Williams, R. L. Cropley, O. P. H. Vaughan, A. J. Urquhart, M. S. Tikhov, C. Kolczewski, K. Hermann, and R. M. Lambert, J. Am. Chem. Soc. 127, 17007 (2005).
11. M. Nyberg, J. Hasselstrom, O. Karis, N. Wassdahl, M. Weinelt, A. Nilsson, and L. G. M. Pettersson, J. Chem. Phys. 112, 5420 (2000).
12. C. Kolczewski, R. Püttner, O. Plashkevych et al., J. Chem. Phys. 115, 6426 (2001).
13. L. G. M. Pettersson, H. Ågren, Y. Luo, and L. Triguero, Surf. Sci. 408, 1 (1998).
14. R. Püttner, C. Kolczewski, M. Martins, A. S. Schlachter, G. Snell, M. Sant'Anna, J. Viefhaus, K. Hermann, and G. Kaindl, Chem. Phys. Lett. 393, 361 (2004).
15. C. Kolczewski, R. Püttner, M. Martins, A. S. Schlachter, G. Snell, M. Sant'Anna, K. Hermann, and G. Kaindl, J. Chem. Phys. 124, 034302 (2006).
16. G. Iucci, V. Carravetta, P. Altamura, M. V. Russo, G. Paolucci, A. Goldoni, and G. Polzonetti, Chem. Phys. 302, 43 (2004).
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
18. B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 59, 7413 (1999).
19. The program package STOBE is a modified version of the DFT-LCGTO program package DEMON, originally developed by A. St.-Amant and D. Salahub (University of Montreal), with extensions by K. Hermann and L. G. M. Pettersson.
20. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
21. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
22. J. C. Slater, in Advances in Quantum Chemistry, edited by P. O. Loewdin (Academic, New York, 1972), Vol. 6, p. 1.
23. J. C. Slater and K. H. Johnson, Phys. Rev. B 5, 844 (1972).
24. NMR-Basic Principles and Progress, edited by W. Kutzelnigg, U. Fleischer, and M. Schindler (Springer, Heidelberg, 1990).
25. A. Mattsson, I. Panas, P. Siegbahn, U. Wahlgren, and H. Åkeby, Phys. Rev. B 36, 7389 (1987).
26. L. G. M. Pettersson, U. Wahlgren, and O. Gropen, Chem. Phys. 80, 7 (1983).
27. H. Ågren, V. Carravetta, O. Vahtras, and L. G. M. Pettersson, Theor. Chem. Acc. 97, 14 (1997).
28. L. Triguero, O. Plashkevych, L. G. M. Pettersson, and H. Agren, J. Electron Spectrosc. Relat. Phenom. 104, 195 (1999).
29. O. Takahashi and L. G. M. Pettersson, J. Chem. Phys. 121, 10339 (2004).
30. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
31. A. Mattson, I. Panas, P. Siegbahn, U. Wahlgren, and H. Åkeby, Phys. Rev. B 36, 7389 (1987).
32. C. Kolczewski and K. Hermann, Surf. Sci. 552, 98 (2004).
33. 73(37,36) cluster. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
34. S. S. Panja and T. Chakraborty, J. Chem. Phys. 118, 6200 (2003).
35. P. J. Breen, E. R. Bernstein, J. I. Seeman, and H. V. Secor, J. Phys. Chem. 93, 6731 (1989).
36. A. P. Hitchcock and D. C. Mancini, Atomic and Molecular Core-Edge Excitation Database, http://xray.uu.se/hypertext/corexdb.html, 1994.