Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Surface Science

Volumn 600, Issue 9, 2006, Pages 1827-1836

  Harrison, M J ^a   Woodruff, D P ^a   Robinson, J ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

Chemisorption; Copper; Density functional theory calculations; Low index single crystal surfaces; Nickel; Sulphite; Sulphur dioxide; Surface structure

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; CHEMISORPTION; COPPER ALLOYS; NICKEL ALLOYS; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

DENSITY FUNCTIONAL THEORY CALCULATIONS; ENERGY STRUCTURES; LOW INDEX SINGLE CRYSTAL SURFACES;

SULFUR DIOXIDE;

EID: 33646123763     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.02.020     Document Type: Article

References (27)

1. Pangher N., Wilde L., Polcik M., and Haase J. Surf. Sci. 372 (1997) 211
2. Nakahashi T., Terada S., Yokoyama T., Hamamatsu H., Kitajima Y., Sakano M., Matsui F., and Ohta T. Surf. Sci. 373 (1997) 1
3. Polcik M., Wilde L., and Haase J. Phys. Rev. B 57 (1998) 1868
4. Jackson G.J., Driver S.M., Woodruff D.P., Abrams N., Jones R.G., Butterfield M., Crapper M.D., Cowie B.C.C., and Formoso V. Surf. Sci. 459 (2000) 231
5. Yokoyama T., Terada S., Yagi S., Imanishi A., Takenaka S., Kitajima Y., and Ohta T. Surf. Sci. 324 (1995) 25
6. Terada S., Imanishi A., Yokoyama T., Takenaka S., Kitajima Y., and Ohta T. Surf. Sci. 336 (1995) 55
7. Yokoyama T., Imanishi A., Terada S., Namba H., Kitajima Y., and Ohta T. Surf. Sci. 334 (1995) 88
8. Jackson G.J., Lüdecke J., Driver S.M., Woodruff D.P., Jones R.G., Chan A., and Cowie B.C.C. Surf. Sci. 389 (1997) 223
9. Wilde L., Polcik M., Haase J., Brena B., Cocco D., Comelli G., and Paolucci G. Surf. Sci. 405 (1998) 215
10. Jackson G.J., Woodruff D.P., Chan A.S.Y., Jones R.G., and Cowie B.C.C. Surf. Sci. 577 (2005) 31
11. Sakai Y., Koyanagi M., Mogi K., and Miyoshi E. Surf. Sci. 513 (2002) 272
12. Cao S., Tang J.-C., Zhu P., and Wang L. J. Phys.: Condens. Matter 13 (2001) 5865
13. Cao S., Tang J.-C., Zhu P., Wang L., and Shen S.L. Phys. Rev. B 66 (2002) 045403
14. Rodriguez J.A., Ricart J.M., Clotet A., and Illas F. J. Chem. Phys. 115 (2001) 454
15. Payne M.C., Teter M.P., Allen D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
16. http://www.accelrys.com/cerius2/qmw.html.
17. Hammer B., Hansen L.B., and Nørskov J.K. Phys. Rev. B 59 (1999) 7413
18. Perdew J.P., and Wang Y. Phys. Rev. B 33 (1986) 8800
19. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids (1991), Academic, Berlin
20. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
21. Louie S.G., Froyen S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
22. Harrison M.J., Woodruff D.P., and Robinson J. Surf. Sci. 600 (2006) 340
23. Feibelmann P., Hammer B., Nørskov J.K., Wagner F., Scheffler M., Stumpf R., Watwe R., and Dumesic J. J. Phys. Chem. B 105 (2001) 4018
24. Gil A., Clotet A., Ricart J.M., Kresse G., Garcia-Hernández M., Rösch N., and Sautet P. Surf. Sci. 530 (2003) 71
25. Kresse G., Gil A., and Sautet P. Phys. Rev. B 68 (2003) 073401
26. Köhler L., and Kresse G. Phys. Rev. B 70 (2004) 165405
27. Woodruff D.P. J. Phys.: Condens. Matter 6 (1994) 6067