First-principles modeling of metal layer adsorption on CaF2(1 1 1)

Surface Science

Volumn 602, Issue 8, 2008, Pages 1517-1524

  Barzilai, S ^a,b   Argaman, N ^b   Froumin, N ^a   Fuks, D ^a   Frage, N ^a  

^a BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

^b NRC Negev   (Israel)

Author keywords

Ab initio calculations; Adsorption; CaF2; Slab; Wetting

Indexed keywords

ADSORPTION; CHEMICAL BONDS; FERMI LEVEL; MONOLAYERS; WETTING;

ADSORPTION ENERGY; METAL LAYER ADSORPTION; METALLIC ATOMS; VACUUM SEPARATION;

CALCIUM FLUORIDE;

EID: 41749095325     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.02.022     Document Type: Article

References (41)

1. Decker D.L., Grandjean D.J., and Bennett J.M. NBS Spec. Publ. (United States) 568 (1980) 199
2. N. Eustathopoulos, M.G. Nicholas, B. Drevet, Wettability at High Temperatures, Pergamon Materials Series, 1999.
3. Howe J.M. Bonding Int. Mater. Rev. 38 (1993) 233
4. Marin J., Olivares L., Ordonez S., and Martinez V. Mater. Sci. Forum 487 (2003) 416
5. Rado C., Kalogeropoulou S., and Eustathopoulos N. Mater. Sci. Eng. A 276 (2000) 195
6. Froumin N., Frage N., Polak M., and Dariel M.P. Scripta Met. 37 (1997) 1263
7. Mortimer D.A., and Nicholas M. J. Mater. Sci. 8 (1973) 640
8. Kharlamov A.I., Loichenko S.V., Nizehenko V.I., Kirllova N.V., and Floka L.I. Powder Metall. Met. Ceramics 40 (2001) 65
9. Muolo M.L., Ferrera E., Novakovic R., and Passerone A. Scripta Mater. 48 (2003) 191
10. Naidich Y.V. Powder Metall. Met. Ceramics 39 (2000) 355
11. Krasovsky V.P., and Naidich Y.V. Powder Metall. Met. Ceramics 41 (2002) 72
12. Naidich Y.V., and Krasovsky V.P. J. Mater. Sci. Lett. 17 (1998) 683
13. Krasovsky V.P., and Naidich Y.V. Trans. JWRI 30 (2001) 61
14. N. Froumin, S. Barzilai, M. Aizenshtein, M. Lomberg, N. Frage, Mat. Sci. Eng. A, 2008, doi:10.1016/j.msea.2007.10.103.
15. Barzilai S., Aizenshtein M., Lomberg M., Froumin N., and Frage N. J. Alloys Compd. 452 (2008) 154
16. Kotomin E.A., Maier J., Zhukovskii Y.F., Fuks D., and Dorfman S. Mater. Sci. Eng. C 23 (2003) 247
17. Zhukovskii Y.F., Kotomin E.A., Fuks D., Dorfman S., Stoneham A.M., and Borstel G. J. Phys. Condens. Matter. 16 (2004) 4881
18. Li B., Michaelides A., and Scheffler M. Phys. Rev. Lett. 97 (2006) 046802
19. de Leeuw N.H., Purton J.A., Parker S.C., Watson G.W., and Kresse G. Surf. Sci. 452 (2000) 9
20. de Leeuw N.H., and Cooper T.G. J. Mater. Chem. 13 (2003) 93
21. S. Barzilai, N. Argaman, N. Froumin, D. Fuks, N. Frage, Mat. Sci. Eng. A, 2008, doi:10.1016/j.msea.2007.07.106.
22. Alfredsson M., and Catlow C.R.A. Surf. Sci. 561 (2004) 43
23. Kohn W., and Vashishta P. In: Lundqvist B.I., and March N.H. (Eds). Theory of the Inhomogeneous Electron Gas (1983), Plenum, New York 79
24. Kohn W., Becke A.D., and Parr R.G. J. Phys. Chem. 100 (1996) 12974
25. Argaman N., and Makov G. Am. J. Phys. 68 1 (2000) 69
26. Schwarz K., Blaha P., and Madsen G.K.H. Comput. Phys. Comm. 147 (2002) 17
27. Cottenier S. Density Functional Theory and the Family of (L)APW-Methods: A Step-by-Step Introduction (2002), Instituut Voor Kern-en Stralingsfysica, K.U. Leuven, Belgium. http://www,wien2k.at/reg_user/textbooks ISBN 90-807215-1-4 http://www,wien2k.at/reg_user/textbooks
28. Comp. Phys. Commun. 1 (1969) 216
29. Koelling D.D., and Harmon B.N. J. Phys. C Slo. St. Phys. 10 (1977) 3107
30. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
31. Weast R.C. CRC Handbook of Chemistry and Physics (1976), CRC Press, Boca Raton
32. Nicolav M. J. Cryst. Growth 218 (2000) 62
33. Fuks D., Dorfman S., Zhukovskii Y.F., Kotomin E.A., and Stoneham A.M. Surf. Sci. 499 (2002) 24
34. D.J. Siegel, First principle study of metal ceramic interface, Ph.D. Thesis, University of Illinois at Urbana-Chmpaign, 2001, Supervised by J.B. Adams.
35. Dudiy S.V., and Lundqvit B.I. Phys. Rev. B 69 (2004) 125421
36. Dudiy S.V., and Lundqvit B.I. Phys. Rev. B 64 (2001) 045403
37. Christensen M., Dudiy S.V., and Wahnstrom G. Phys. Rev. B 65 (2002) 045408
38. Shi H., Eglitis R.I., and Borstel G. Phys. Stat. Sol. (b) 242 10 (2005) 2041
39. Shi H., Eglitis R.I., and Borstel G. Phys. Rev. B 72 (2005) 045109
40. Causá M., Dovesi R., Pisani C., and Roetti C. Surf. Sci. 175 (1986) 551
41. Mahan G.D. Comments Condens. Matter. Phys. 16 (1994) 333