Ab initio study of atomic Cl adsorption on stoichiometric and reduced rutile TiO2 (110) surfaces

Surface Science

Volumn 454, Issue 1, 2000, Pages 369-373

  Vogtenhuber, Doris ^a   Podloucky, Raimund ^a   Redinger, J ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ATOMS; BAND STRUCTURE; CHLORINE; QUANTUM THEORY; STOICHIOMETRY; SUBSTRATES; SURFACE PHENOMENA; TITANIUM DIOXIDE;

DISSOCIATIVE ADSORPTION;

ADSORPTION;

EID: 0033683478     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(00)00146-1     Document Type: Article

References (17)

1. Diebold U., Hebenstreit W., Leonardelli G., Schmid M., Varga P. Phys. Rev. Lett. 81:1998;405.
2. Krakauer H., Posternak M., Freeman A.J. Phys. Rev. B. 19:1979;1706.
3. Posternak M., Krakauer H., Freeman A.J., Koelling D.D. Phys. Rev. B. 21:1980;5601.
4. Wimmer E., Krakauer H., Weinert M., Freeman A.J. Phys. Rev. B. 24:1981;864.
5. Hedin L., Lundqvist B.I. J. Phys. C: Solid State Phys. 4:1971;2064.
6. Hedin L., Lundqvist S. J. Phys. (Paris), Colloq. 33:1972;C3-73.
7. Hohenberg P., Kohn W. Phys. Rev. 136:1964;864.
8. Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133.
9. Yu R., Singh D., Krakauer H. Phys. Rev. B. 43:1991;6411.
10. DiPomponio A., Continenza A., Podloucky R., Vackar J. Phys. Rev. B. 53:1996;9505.
11. Tersoff J., Hamann D.R. Phys. Rev. B. 31:1985;805.
12. Tersoff J. Phys. Rev. B. 41:1990;1235.
13. Tersoff J. Phys. Rev. B. 40:1989;11 990.
14. Ramamoorthy M., Vanderbilt D., King-Smith R.D. Phys. Rev. B. 49:1994;7709.
15. Vogtenhuber D., Podloucky R., Neckel A., Steinemann S.G., Freeman A.J. Phys. Rev. B. 49:1994;2099.
16. Henrich V.E., Cox P.A. The Surface Science of Metal Oxides. 1994;Cambridge University Press, Cambridge.
17. Hebenstreit E.L.D., Hebenstreit W., Diebold U., Varga P., Vogtenhuber D., Podloucky R., Redinger J. 2000;. in preparation.