Journal
Article title
Authors
Title variants
Languages of publication
Abstracts
Simulations of adsorption 0.25 monolayer of iodine on Cu(100) were performed using a local-orbital minimal basis technique based on density functional theory and compared with plane-wave basis results. It was found that iodine adsorption changes the spacings between surface layers of copper substrate and can cause the reconstruction of this surface to rhombus-like arrangement with a stable threefold hollow adsorption site. The calculated structure of I/Cu(100) is presented together with the simulated scanning tunneling microscopy images of this surface. The obtained results are discussed in comparison with experimental results.
Discipline
- 68.43.Bc: Ab initiocalculations of adsorbate structure and reactions(for electronic structure of adsorbates, see 73.20.Hb; for adsorbate reactions, see also 82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces)
- 68.37.Ef: Scanning tunneling microscopy (including chemistry induced with STM)
- 68.43.Fg: Adsorbate structure (binding sites, geometry)
Journal
Year
Volume
Issue
Pages
S-71-S-76
Physical description
Dates
published
2008-12
Contributors
author
- Institute of Experimental Physics, University of Wrocław, pl. Maxa Borna 9, 50-204 Wrocław, Poland
author
- Institute of Experimental Physics, University of Wrocław, pl. Maxa Borna 9, 50-204 Wrocław, Poland
References
- 1. A. Patrykiejew, S. Sokolovski, K. Binder, Surf. Sci. Rep. 37, 207 (2000)
- 2. G. Wang, Y. Morikawa, T. Matsumoto, J. Nakamura, J. Phys. Chem. B 110, 9 (2006)
- 3. B.V. Andryushechkin, K.N. Eltsov, V.M. Shevlyuga, U. Bardi, B. Cortigiani, Surf. Sci. 497, 59 (2002)
- 4. P.H. Citrin, P. Eisenberger, R.C. Hewitt, Phys. Rev. Lett. 45, 1948 (1980)
- 5. S.B. DiCienzo, G.K. Wertheim, D.N.E. Buchanan, Phys. Rev. B 24, 6143 (1981)
- 6. P. Kamakoti, J. Horvath, A.J. Gellman, D.S. Sholl, Surf. Sci. 563, 206 (2004)
- 7. A.A. Demkov, J. Ortega, F.O. Sankey, M.P. Grumbach, Phys. Rev. B 52, 1618 (1995)
- 8. O.F. Sankey, D.J. Niklewski, Phys. Rev. B 40, 603 (1989)
- 9. J.P. Lewis, K.R. Glaeseman, G.A. Voth, J. Fritsh, A.A. Demkov, J. Ortega, O.F. Sankey, Phys. Rev. B 64, 195103 (2001)
- 10. P. Jelinek, H. Wang, J.P. Lewis, F.O. Sankey, J. Ortega, Phys. Rev. B 71, 235101 (2005)
- 11. G. Bachelet, D.R. Hamman, M. Schlüter, Phys. Rev. B 26, 4199 (1982)
- 12. M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999)
- 13. N. Troullier, J.L. Martin, Phys. Rev. B 43, 1993 (1991)
- 14. X. Gonze, R. Stumpf, M. Scheffler, Phys. Rev. B 44, 8503 (1991)
- 15. L. Kleinman, D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982)
- 16. K. Poll, N.M. Harrison, Chem. Phys. Lett. 317, 282 (2000)
- 17. G. Kresse, J. Hafner, Phys. Rev. B 47, R558 (1993)
- 18. G. Kresse, J. Furthmüller, J. Comput. Mat. Sci. 6, 15 (1996)
- 19. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
- 20. G. Kresse, J. Joubert, Phys. Rev. B 59, 1758 (1999)
- 21. N. Mingo, L. Jurczyszyn, F.J. Garcia-Vidal, R. Saiz-Pardo, P.L. de Andres, F. Flores, S.Y. Wu, W. More, Phys. Rev. B 54, 2225 (1996)
- 22. T. Rodach, K.P. Bohnen, K.M. Ho, Surf. Sci. 286, 66 (1993)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv114ns06kz