Adsorption of 3d transition elements on a TiO2(110) surface

Journal of Physical Chemistry C

Volumn 112, Issue 49, 2008, Pages 19616-19619

  Asaduzzaman, Abu Md ^a,b   Kruger, Peter ^a  

^a UNIVERSITÉ DE BOURGOGNE   (France)

^b UNIVERSITY OF MANITOBA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

3D-ELEMENTS; 3D-TRANSITION METALS; 3D-TRANSITIONS; ADSORPTION SITES; ATOMIC NUMBERS; CHARGE STATE; FIRST-PRINCIPLES STUDIES; METAL-OXYGEN BONDS; ON-SURFACE ADSORPTIONS; RELATIVE STABILITIES; SUB-MONOLAYER COVERAGES; SUBSURFACE SITES; SURFACE OXYGENS; THREE-DIMENSIONAL CLUSTERS; TI ATOMS;

ADATOMS; CHARGE TRANSFER; CHEMICAL BONDS; CHROMIUM; ELECTRONEGATIVITY; GAS ADSORPTION; ION EXCHANGE; OXYGEN; THREE DIMENSIONAL; TRANSITION METALS;

ATOMS;

EID: 64349106056     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp807060x     Document Type: Article

References (21)

1. Finnis, M. W. J. Phys.: Condens. Matter 1996, 8, 5811.
2. Ernst, F. Mater. Sci. Eng., R 1995, 14, 97.
3. Meinel, K.; Schindler, K.-M.; Neddermeyer, H. Surf. Sci. 2003, 420, 532-535.
4. Freund, H.-J. Surf. Sci. 2002, 500, 271.
5. Centi, G.; Pinelli, D.; Trifiró, F. J. Mol. Catal. 1990, 59, 221.
6. Diebold, U. Surf. Sci. Rep. 2003, 48, 53.
7. CRC Handbook of Chemistry and Physics 1999 2000, 81st ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 2000.
8. Pillay, D.; Hwang, G. S. Phys. ReV. B 2005, 72, 205422.
9. vijay, A.; Mills, G.; Metiu, H. J. Chem. Phys. 2003, 118, 6536.
10. Albaret, T.; Finocchi, F.; Noguera, C.; Devita, A. Phys. ReV. B 2001, 65, 035402.
11. Agnoli, S.; Castellarin-Cudia, C.; Sambi, M.; Surnev, S.; Ramsey, M. G.; Granozzi, G.; Netzer, F. P. Surf. Sci. 2003, 546, 117.
12. Sambi, M.; Della Negra, M.; Granozzi, G. Thin Solid Films 2001, 400, 26.
13. Chang, Z.; Piligkos, S.; Møller, P. J. Phys. ReV. B 2001, 64, 165410.
14. Asaduzzaman, A. Md.; Krüger, P. Phys. ReV. B 2007, 76, 115412.
15. Asaduzzaman, A. Md.; Krüger, P. J. Phys. Chem. C 2008, 112, 4622.
16. (a) Kresse, G.; Hafner, J. Phys. ReV. B 1993, 47, 558; 1994, 49, 14251.
17. (b) Kresse, G.; Hafner, J. Comput. Mater. Sci. 1996, 6, 15.
18. (c) Kresse, G.; Furthmüller, J. Phys. ReV. B 1996, 54, 11169.
19. Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245.
20. The 3d bulk energies were calculated for the non-spin-polarized state and experimental lattice constants. The values are (in ev): Sc-6.133, Ti-7.728, v-8.897, Cr-9.419, Mn-8.687, Fe-7.650, Co-6.769, Ni-5.417, Cu-3.696.
21. Domenichini, B.; Rizzi, G. A.; Krüger, P.; Negra, M. D.; Li, Z.; Petukhov, M.; Granozzi, G.; Møller, P. J.; Bourgeois, S. Phys. ReV. B 2006, 73, 245433.