Tytuł artykułu
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Abstrakty
Electronic structure calculations based on the density functional theory (DFT) have been applied to the adsorption of hydrogen on the (100) plane of TiH2. Calculations have been performed for a supercell of TiH2 and the periodic boundary conditions have been used. Three different monolayers, two double layers and one selected submonolayer of hydrogen have been considered. It is shown that the most dense coverage corresponds to a submonolayer composed of atoms in the bridge position with respect to titanium atoms on the surface. Both, binding energy and the hydrogen density on the surface agree with the experimental results.
Wydawca
Czasopismo
Rocznik
Tom
Strony
993--999
Opis fizyczny
Bibliogr. 20 poz., rys.
Twórcy
autor
- Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland
autor
- Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland
Bibliografia
- 1. Inoue Y., Sugio S., Andzelm J. and Nakamura N., J. Phys. Chem. A, 102, 646 (1998),
- 2. Veliah S., Xiang K., Pandey R., Recio J.M. and Newsam J., J. Phys. Chem., 102, 1126 (1998).
- 3. Xiang K.-H., Pandey R., Pemisz U.C. and Freeman C., J. Phys. Chem. B, 102, 8704 (1998).
- 4. van Daelen M.A., Li Y.S., Newsam J.M. and van Santen R.A., Chem. Phys. Lett., 226,100 (1994).
- 5. Li Y.S. and Newsam J.M., Proc. CAMSEII, 1077 (1993).
- 6. Gora A., Broclawik E. and Najbar M., Comp. & Chem., 24, 405 (2000),
- 7. Kandalam A.K., Pandey R., Blanco M.A, Costales A., Recio J.M. and Newsam J.M., J. Phys. Chem. B, 104,4361 (2000),
- 8. Weinert M. and Davenport J.W., Phys. Rev. Lett., 54, 1547 (1985),
- 9. White J.A., Bird D.M., Payne M.C. and Stich I., Phys. Rev. Lett., 73, 1404 (1994).
- 10. Hammer B., Scheffler M., Jacobsen K.W. and Norskov J.K., Phys. Rev. Lett., 73, 1400 (1994).
- 11. Hu P., King D.A., Crampin S., Lee M.-H. and Payne M.C., Chem. Phys. Lett., 230, 501 (1994).
- 12. Garcia A., Elsässer C., Zhu J., Louie S.G. and Cohen M.L., Phys. Rev. B, 46,9829 (1992).
- 13. Gryciuk M. and Górecki J., Polish J. Chem., 76,123 (2002).
- 14. Yakei H.L., Acta Cryst., 11, 46 (1958).
- 15. http://www.msi.com/doc/cerius42MS/dmol3.html.
- 16. Becke A.D., Phys. Rev. A, 38,3098 (1988); Lee C., Yang W. and Parr R.G., Phys. Rev. B, 37,785(1988).
- 17. Alexander S.A., Monkhorst H.J., Roeland R. and Szalewicz K., J. Chem. Phys., 93,4230 (1990).
- 18. Komasa J., Cencek W. and Rychlewski J., Phys. Rev. A, 46,2351 (1992).
- 19. Bengtsson L., Phys. Rev. B, 59, 12301 (1999).
- 20. Nowicka E. and Dus R., J. Alloys & Comp., 253-254, 506 (1997).
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ1-0023-0013