Oxygen adsorption on Zr(0 0 0 1) surfaces: Density functional calculations and a multiple-layer adsorption model

Surface Science

Volumn 602, Issue 13, 2008, Pages 2212-2216

  Wang, Fu He ^a   Liu, Shi Yu ^a   Shang, Jia Xiang ^b   Zhou, Yun Song ^a   Li, Zhenyu ^c   Yang, Jinlong ^c  

^a CAPITAL NORMAL UNIVERSITY   (China)

^b BEIHANG UNIVERSITY   (China)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Adsorption; Density functional calculations; Surface relaxation and reconstruction; Zirconium

Indexed keywords

ADSORPTION; ATOMIC PHYSICS; ATOMS; COMPUTER NETWORKS; CUBIC BORON NITRIDE; DENSITY FUNCTIONAL THEORY; GRADIENT METHODS; MICROFLUIDICS; MODAL ANALYSIS; NONMETALS; OXYGEN; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; SULFUR COMPOUNDS; SURFACE PROPERTIES; SURFACES; WORK FUNCTION; ZIRCONIUM;

(1 1 0) SURFACE; (MIN ,MAX ,+) FUNCTIONS; AB INITIO TOTAL ENERGY; ADSORBED OXYGEN; ADSORPTION LAYERS; ADSORPTION MODELING; ALTERNATE LAYERS; DENSITY FUNCTIONAL CALCULATIONS; ELSEVIER (CO); FACE-CENTERED CUBIC (FCC); GENERALIZED GRADIENT (GGA) APPROXIMATIONS; OCTA HEDRAL SITES; OXYGEN ADSORPTION; OXYGEN ATOMS; REPULSIVE INTERACTIONS; UNIT CELLS;

GAS ADSORPTION;

EID: 45849085386     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.04.033     Document Type: Article

References (35)

1. Stampfl C., Ganduglia-Pirovano M.V., Reuter K., and Scheffler M. Surf. Sci. 500 (2002) 368
2. Kiejna A., and Lundqvist B.I. Phys. Rev. B 63 (2001) 085405
3. Stampfl C., and Scheffler M. Phys. Rev. B 54 (1996) 2868
4. Ganduglia-Pirovano M.V., and Scheffler M. Phys. Rev. B 59 (1999) 15533
5. Todorova M., Reuter K., and Scheffler M. J. Phys. Chem. B 108 (2004) 14477
6. Li W.X., Stampfl C., and Scheffler M. Phys. Rev. B 65 (2002) 075407
7. Wang Y.M., Li Y.S., and Mitchell K.A.R. Surf. Sci. 342 (1995) 272
8. Wang Y.M., Li Y.S., and Mitchell K.A.R. Surf. Sci. Lett. 343 (1995) 1167
9. Wang Y.M., Li Y.S., and Mitchell K.A.R. Surf. Sci. 380 (1997) 540
10. Hui K.C., Milne R.H., Mitchell K.A.R., Moore W.T., and Zhou M.Y. Solid State Commun. 56 (1985) 83
11. Zhang C.-S., Flinn B.J., Mitchell I.V., and Norton P.R. Surf. Sci. 245 (1991) 373
12. Griffiths K. J. Vac. Sci. Technol. A 6 (1988) 210
13. Yamamoto M., Chan C.T., Ho K.M., and Naito S. Phys. Rev. B 54 (1996) 14111
14. Jomard G., and Pasturel A. Appl. Surf. Sci. 177 (2001) 230
15. Liu S.-Y., Wang F.-H., Zhou Y.-S., and Shang J.-X. J. Phys.: Condens. Matter 19 (2007) 226004
16. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
17. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
18. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
19. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
20. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
21. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
22. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
23. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
24. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
25. Kittel C. Introduction to Solid State Physics. seventh ed. (1996), John Wiley & Sons Inc., New York
26. Jomard G., Petit T., Magaud L., and Pasturel A. Phys. Rev. B 60 (1999) 15624
27. Neugebauer J., and Scheffler M. Phys. Rev. B 46 (1992) 16067
28. Bengtsson L. Phys. Rev. B 59 (1999) 12301
29. Todorova M., Li W.X., Ganduglia-Pirovano M.V., Stampfl C., Reuter K., and Scheffler M. Phys. Rev. Lett. 89 (2002) 096103
30. Rous P.J. Prog. Surf. Sci. B 39 (1992) 3
31. Rous P.J., Van Hove M.A., and Somorjai G.A. Surf. Sci. B 226 (1992) 15
32. Malamud H., and Krumbein A. J. Appl. Phys. 25 (1954) 591
33. Eastman D.E. Phys. Rev. B 2 (1970) 1
34. Hölzl J., and Schulte F.K. Solid State Physics (1979), Springer, Berlin p. 1
35. Leung T.C., Kao C.L., Su W.S., Feng Y.J., and Chan C.T. Phys. Rev. B 68 (2003) 195408