First principles calculation of the geometric and electronic structure of (Al2O3)n(Ox) clusters with n<15 and x=0, 1, 2

Thin Solid Films

Volumn 428, Issue 1-2, 2003, Pages 206-210

  Fernandez E M ^a   Balbas L C ^a   Borstel, G ^b   Soler, J M ^c  

^a UNIVERSITY OF VALLADOLID   (Spain)

^b UNIVERSITY OF OSNABRÜCK   (Germany)

^c UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Adsorption; Alumina clusters; Metal oxides

Indexed keywords

ADSORPTION; AMORPHOUS MATERIALS; BINDING ENERGY; CATALYSIS; ELECTRONIC STRUCTURE; OXIDATION; OXYGEN; PASSIVATION; PROBABILITY DENSITY FUNCTION;

METAL OXIDES;

ALUMINA;

EID: 0345382534     PISSN: 00406090     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-6090(02)01264-6     Document Type: Conference Paper

References (23)

1. Gutiérrez G., Johansson B. Phys. Rev. B. 65:2002;104202.
2. Campbell T., Kalia R.K., Nakano A., Vashishta P. Phys. Rev. Lett. 82:1999;4866.
3. Robinson G.N., Dai Q., Freedman A. J. Phys. Chem. B. 101:1997;4947.
4. Hass K.C., Schneider W.F., Curioni A., Andreoni W. Science. 282:1998;265.
5. Wittbrodt J.M., Hase W.L., Schlegel H.B. J. Phys. Chem. B. 102:1998;6539.
6. Siegel D.J., Hector L.G. Jr., Adams J.B. Phys. Rev. B. 65:2002;85415.
7. Wang X.-G., Chaka A., Scheffler M. Phys. Rev. Lett. 84:2000;3650.
8. Batyrev I., Alavi A.A., Finnis M.W. Faraday Discuss. 114:1999;33.
9. Jarvis E.A., Carter E.A. J. Phys. Chem. B. 105:2001;4045.
10. Ruberto C., Yourdshahyan Y., Lundqvist B.I. Phys. Rev. Lett. 88:2002;226101.
11. Zhou R.-S., Snyder R.L. Acta Cryst. B. 47:1991;617.
12. Perdew J., Zunger A. Phys. Rev. B. 23:1981;5048.
13. Soler J.M., Artacho E., Gale J.D., Garcia A., Junquera J., Ordejon P., Sanchez-Portal D. J. Phys.: Condens. Matter. 14:2002;2745.
14. Troullier N., Martins J.L. Phys. Rev. B. 43:1991;1993.
15. Louie S.G., Froyen S., Cohen M.L. Phys. Rev. 26:1982;1738.
16. Nemukin A.V., Weinhold F. J. Chem. Phys. 97:1992;3420.
17. Desai S.R., Wu H., Rohlfing C.M., Wang L.-S. J. Chem. Phys. 106:1997;1309.
18. Perdew J., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
19. Puzder A., Williamson A.J., Grossman J.C., Galli G. Phys. Rev. Lett. 88:2002;97401.
20. Gautier M., Renaud G., Van L.P., Villette B., Pollak M., Thromat N., Jollet F., Duraud J.P. J. Am. Ceram. Soc. 77:1994;323.
21. Yourdshahyan Y., Razaznejad B., Lundqvist B.J. Solid State Commun. 117:2001;531.
22. Komrowski A.J., Sexton J.Z., Kummel A.C. Phys. Rev. Lett. 87:2001;246103.
23. Garzón I.L., Michaelian K., Beltŕan M.R., Posada-Amarillas A., Ordejón P., Artacho E., Sánchez-Portal D., Soler J.M. Phys. Rev. Lett. 81:1998;1600.