Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

Surface Science

Volumn 600, Issue 10, 2006, Pages 2103-2112

  Loffreda, David ^a  

^a UNIVERSITÉ DE LYON   (France)

Author keywords

Adsorption; Density functional calculations; Gold; Missing row reconstruction; Multifunctional molecules; Platinum; Thermodynamics; Vibrational entropy

Indexed keywords

CHEMISORPTION; DESORPTION; GIBBS FREE ENERGY; GOLD; MOLECULAR DYNAMICS; PHONONS; PLATINUM; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

CONFIGURATIONAL ENTROPY; DENSITY FUNCTIONAL CALCULATIONS; MISSING-ROW RECONSTRUCTION; MULTIFUNCTIONAL MOLECULES; VIBRATIONAL ENTROPY; ZERO-POINT ENERGY (ZPE);

ADSORPTION;

EID: 33747806648     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.02.045     Document Type: Article

References (34)

1. Reuter K., and Scheffler M. Phys. Rev. Lett. 90 (2003) 046103
2. Reuter K., and Scheffler M. Phys. Rev. B 68 (2003) 045407
3. Reuter K., and Scheffler M. Phys. Rev. B 65 (2001) 035406
4. Loffreda D., Delbecq F., and Sautet P. Chem. Phys. Lett. 405 (2005) 434
5. Claus P. Topics Catal. 5 (1998) 51
6. Marinelli T.B.L.W., Nabuurs S., and Ponec V. J. Catal. 151 (1995) 431
7. Mohr C., Hofmeister H., Radnik J., and Claus P. J. Am. Chem. Soc. 125 (2003) 1905
8. Zanella R., Louis C., Giorgio S., and Touroude R. J. Catal. 223 (2004) 328
9. Milone C., Ingoglia R., Pistone A., Neri G., Frusteri F., and Galvagno S. J. Catal. 222 (2004) 348
10. Parent P., Laffon C., Tourillon G., and Cassuto A. J. Phys. Chem. 99 (1995) 5058
11. Bournel F., Laffon C., Parent P., and Tourillon G. Surf. Sci. 350 (1996) 60
12. Bournel F., Laffon C., Parent P., and Tourillon G. Surf. Sci. 359 (1996) 10
13. de Jesús J.C., and Zaera F. Surf. Sci. 430 (1999) 99
14. Akita M., Osaka N., and Itoh K. Surf. Sci. 405 (1998) 172
15. Loffreda D., Jugnet Y., Delbecq F., Bertolini J.C., and Sautet P. J. Phys. Chem. B 108 (2004) 9085
16. Delbecq F., and Sautet P. J. Catal. 211 (2002) 398
17. Cristol S., Paul J.-F., Payen E., Bougeard D., Clémendot S., and Hutschka F. J. Phys. Chem. 104 (2000) 11220
18. Michaelides A., Bocquet M., Sautet P., Alavi A., and King D.A. Chem. Phys. Lett. 367 (2003) 344
19. Weinert C.M., and Scheffler M. Defects in Semiconductors. In: von Bardeleben H.J. (Ed). Mater. Sci. Forum Vols. 10-12 (1986), Trans Tech, Aedermannsdorf, Switzerland
20. Kaxiras E., Bar-Yam Y., Joannopoulos J.D., and Pandey K.C. Phys. Rev. B 35 (1987) 9625
21. Qian G.-X., Martin R.M., and Chadi D.J. Phys. Rev. B 38 (1988) 7649
22. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
23. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
24. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
25. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
26. Elliott J.A.W., and Ward C.A. Langmuir 13 (1997) 951
27. Diu B., Guthmann C., Lederer D., and Roulet B. In: Hermann (Ed). Physique Statistique (1997), Editeurs des Sciences et des Arts, Paris, France
28. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
29. Zhang Y., and Yang W. Phys. Rev. Lett. 80 (1998) 890
30. Hammer B., Lansen L.B., and Nørskov J.K. Phys. Rev. B 59 (1999) 7413
31. Bernardo C.G.P.M., and Gomes J.A.N.F. J. Mol. Struct. Theochem. 582 (2002) 159
32. Sautet P., and Paul J.-F. Catal. Lett. 9 (1991) 245
33. Ge Q., and King D.A. J. Chem. Phys. 110 (1999) 4699
34. Sun Q., Reuter K., and Scheffler M. Phys. Rev. B 67 (2003) 205424