Study of (Al2O3)n(Ox) clusters with n ≤ 16 and x = 0, 1, 2 from first principles calculations

European Physical Journal D

Volumn 24, Issue 1-3, 2003, Pages 245-248

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

^a UNIVERSITY OF VALLADOLID   (Spain)

^b UNIVERSITY OF OSNABRÜCK   (Germany)

^c UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; ALUMINUM OXIDE; BINDING ENERGY; CALCULATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ISOMERS;

ATOMIC BASIS SET; ELECTRONIC.STRUCTURE; ENERGY MINIMIZATION; EQUILIBRIUM GEOMETRIES; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; HOMO-LUMO GAPS; IONIC STRUCTURE; NORM-CONSERVING PSEUDOPOTENTIALS; TOTAL ENERGY;

DIPOLE MOMENT;

EID: 0042024838     PISSN: 14346060     EISSN: None     Source Type: Journal    
DOI: 10.1140/epjd/e2003-00151-4     Document Type: Conference Paper

References (26)

1. G. Gutiérrez el al., Phys. Rev. B 65, 104202 (2002)
2. S. Ansell et al., Phys. Rev. Lett. 78, 464 (1997)
3. G.N. Robinson et al., J. Phys. Chem. B 101, 4947 (1997)
4. K.C. Hass et al., Science 282, 265 (1998)
5. J.M. Wittbrodt et al., J. Phys. Chem. B 102, 6539 (1998)
6. D.J. Siegel et al., Phys. Rev. B 65, 085415 (2002)
7. X.-G. Wang et al., Phys. Rev. Lett. 84, 3650 (2000)
8. I. Batyrev et al., Faraday Discuss. 114, 33 (1999)
9. E.A. Jarvis et al., J. Phys. Chem. B 105, 4045 (2001)
10. C. Ruberto et al., Phys. Rev. Lett. 88, 226101 (2002)
11. R.-S. Zhou et al., Acta Cryst. B 47, 617 (1991)
12. E.M. Fernandez et al., Thin Solid Films (in press, 2003)
13. E. Heifets et al., Surf. Sci. 513, 211 (2002)
14. K.-H. Meiwes-Broer, DFG-Schwerpunktprogram 1153
15. I.L. Garzón et al., Phys. Rev. B 66, 73403 (2002)
16. J. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
17. J.M. Soler et al., J. Phys. Cond. Matt. 14, 2745 (2002)
18. N. Troullier. J.L. Martins, Phys. Rev. B 43, 1993 (1991)
19. 1 valence electrons). For Al we include non-linear core corrections [20] with a core correction radius of 1.5 Bohr. We use a double zeta plus polarization (DZP) basis, with double s-p orbitals and single d polarization orbitals. Their maximum cut-off radii are 3.94 Å for 0 and 7.10 Å for Al. The matrix elements of the selfconsistent potential are evaluated by integration in a uniform mesh with an equivalent plane wave cut-off of 120 Ry
20. S.G. Louie et al., Phys. Rev. 26, 1738 (1982)
21. A.V. Nemukin et al., J. Chem. Phys. 97, 3420 (1992)
22. V.G. Solomonik, V.V. Sliznev, Russ. J. Inorg. Chem. 32, 788 (1987)
23. S.R. Desai et al., J. Chem. Phys. 106, 1309 (1997)
24. J. Perdew el al., Phys. Rev. Lett. 77, 3856 (1996)
25. A.E. Mattsson. D.R. Jennison, Surf. Sci. Lett. 520, 611 (2002)
26. A. Puzder et al., Phys. Rev. Lett. 88, 097401 (2002)