Surface bonding and dynamical behavior of the CH 3SH molecule on Au(111)

Journal of Physical Chemistry B

Volumn 109, Issue 47, 2005, Pages 22463-22468

  Maksymovych, Peter ^a   Sorescu, Dan C ^b   Dougherty, Dan ^a   Yates Jr , John T ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); ROTATIONAL FREEDOM; SURFACE BONDING;

ADSORPTION; CHEMISORPTION; PROBABILITY DENSITY FUNCTION; SCANNING TUNNELING MICROSCOPY; SURFACE CHEMISTRY;

GOLD COMPOUNDS;

EID: 29144521328     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058154u     Document Type: Article

References (27)

1. Kato, H. S.; Noh, J.; Hara, M.; Kawai, M. J. Phys. Chem. B 2002, 106, 9655.
2. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 408, 541.
3. Joyce, S. A.; Thomas, R. C.; Houston, J. E.; Michalske, T. A.; Crooks, R. M. Phys. Rev. Lett. 1992, 68, 2790.
4. Liu, G.-Y.; Xu, S.: Qian, Y. Acc. Chem. Res. 2000, 33, 457.
5. Motesharei, K.; Myles, D. C. J. Am. Chem. Soc. 1998, 120, 7328.
6. Liu, G.; Rodriguez, J. A.; Dvorak, J.; Hrbek, J.; Jirsak, T. Surf. Sci. 2002, 505, 295.
7. Yourdshahyan, Y.; Rappe, A. M. J. Chem. Phys. 2002, 117, 825.
8. Renzi, V.-D.; Felice, R.-D.; Marchetto, D.; Biagi, R.; Pennino, U.-d.; Selloni, A. J. Phys. Chem. B 2004, 108, 16.
9. Kondoh, H.; Kodama, C.; Sumida, H.; Nozoye, H. J. Chem. Phys. 1999, 111, 1175.
10. Rzeźnicka, I. I.; Lee J.; Maksymovych, P.; Yates, J. T., Jr. J. Phys. Chem. B 2005, 109, 15992.
11. Grönbeck, H.; Curioni, A.; Andreoni, W. J. Am. Chem. Soc. 2000, 122, 3839.
12. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
13. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
14. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
15. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
16. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
17. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616.
18. CRC Handbook of Chemistry and Physics, 81st ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 2001.
19. Barth, J. V.; Brune, H.; Ertl, G.; Behm, R. J. Phys. Rev. B 1990, 42, 9307.
20. Goyhenex, C.; Bulou, H. Phys. Rev. B. 2001, 63, 235404.
21. Bach, C. E.; Giesen, M.; Ibach, H.; Einstein, T. L. Phys. Rev. Lett. 1997, 78, 4225.
22. Meyer, J. A.; Baikie, I. D.; Kopatzki, E.; Behm, R. J. Surf. Sci. Lett. 1996, 365, L647.
23. 2 area on the surface.
24. Rao, B. V.; Kwon, K.-Y.; Liu, A.; Bartels, L. J. Chem. Phys. 2003, 119, 10879.
25. (a) Mills G.; Jónsson, H. Phys. Rev. Lett. 1994, 72, 1124.
26. (b) Mills, G.; Jónsson, H.; Schenter, G. K. Surf. Sci. 1995, 324, 305.
27. (c) Jónsson, H.; Mills, G.; Jacobsen, K. W. Nudged elastic band method for finding minimum energy paths of transitions. In Classical Quantum Dynamics in Condensed Phase Simulations; Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: 1998; p 385.