A theoretical investigation of adsorbate-induced surface relaxation effects using cluster models: Al on Si (111)

Surface Science

Volumn 380, Issue 2-3, 1997, Pages 283-292

  Kairys, Visvaldas ^a   Head, John D ^a  

^a UNIVERSITY OF HAWAII   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Aluminum; Chemisorption; Low index single crystal surfaces; Silicon; Surface relaxation and reconstruction

Indexed keywords

ADSORPTION; CHEMISORPTION; COMPOSITION EFFECTS; CORRELATION METHODS; CRYSTAL LATTICES; CRYSTAL ORIENTATION; OPTIMIZATION; SILICON; SINGLE CRYSTALS; SURFACE STRUCTURE;

SURFACE RECONSTRUCTION; SURFACE RELAXATION;

ALUMINUM;

EID: 0031143614     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)01577-X     Document Type: Article

References (26)

1. R.J. Hamers, Phys. Rev. B 40 (1989) 1657.
2. J.J. Lander and J. Morrison, Surf. Sci. 2 (1964) 553.
3. H. Neergaard Waltenburg and J.T. Yates, Jr., Chem. Rev. 95 (1995) 1589 and references therein.
4. J.E. Northrup, Phys. Rev. Lett. 53 (1984) 683.
5. B.N. Dev, S.M. Mohapatra, K.C. Mishra, W.M. Gibson and T.P. Das, Phys. Rev. B 36 (1987) 2666.
6. J. Rubio, F. Illas and J.M. Ricart, Phys. Rev. B 38 (1988) 10700.
7. J.M. Ricart, J. Rubio and F. Illas, Phys. Rev. B 42 (1990) 5212.
8. F. Illas, J.M. Ricart, J. Rubio and J. Casanovas, Phys. Rev. B 47 (1993) 2417.
9. F. Illas, J.M. Ricart, J. Rubio, J. Casanovas and L. Roset, in: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus and F. Parmigiani (Plenum, New York, 1992) p. 333.
10. F. Illas, J.M. Ricart, J. Casanovas and J. Rubio, Surf. Sci. 275 (1992) 459.
11. C. Bo, J.M. Maestre, J.M. Poblet and J.M. Ricart, Chem. Phys. 181 (1994) 63.
12. F. Illas, L. Roset, J.M. Ricart and J. Rubio, J. Comput. Chem. 14 (1993) 1534.
13. B. Huron, J.P. Malrieu and P. Rancurel, J. Chem. Phys. 58 (1973) 5745; S. Evangelisti, J.P. Daudey and J.P. Malrieu, Chem. Phys. 75 (1983) 91; F. Illas, J. Rubio, J.M. Ricart and P.S. Bagus, J. Chem. Phys. 95 (1991) 1877.
14. B. Huron, J.P. Malrieu and P. Rancurel, J. Chem. Phys. 58 (1973) 5745; S. Evangelisti, J.P. Daudey and J.P. Malrieu, Chem. Phys. 75 (1983) 91; F. Illas, J. Rubio, J.M. Ricart and P.S. Bagus, J. Chem. Phys. 95 (1991) 1877.
15. B. Huron, J.P. Malrieu and P. Rancurel, J. Chem. Phys. 58 (1973) 5745; S. Evangelisti, J.P. Daudey and J.P. Malrieu, Chem. Phys. 75 (1983) 91; F. Illas, J. Rubio, J.M. Ricart and P.S. Bagus, J. Chem. Phys. 95 (1991) 1877.
16. J.D. Head, J. Comput. Chem. 11 (1990) 67; J.D. Head, in: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus and F. Parmigiani (Plenum, New York, 1992) p. 415.
17. J.D. Head, J. Comput. Chem. 11 (1990) 67; J.D. Head, in: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus and F. Parmigiani (Plenum, New York, 1992) p. 415.
18. CRC Handbook of Chemistry and Physics, 71st ed., (CRC Press, Boca Raton, FL, 1990).
19. P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 270.
20. T.H. Dunning and P.J. Hay, in: Modern Theoretical Chemistry, Vol. 3, Ed. H.F. Schaefer (Plenum, New York, 1977) p. 1.
21. P.J. Knowles, J.S. Andrews, R.D. Amos, N.C. Handy and J.A. Pople, Chem. Phys. Lett. 186 (1991) 130.
22. GAMESS, The General Atomic and Molecular Electronic Structure System, M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen. S. Su, T.L. Windus, M. Dupuis and J.A. Montgomery, Jr., J. Comput. Chem. 14 (1993) 1347.
23. K. Hermann, P.S. Bagus and C.J. Nelin, Phys. Rev. B 35 (1987) 4378; M. Ricart, J. Rubio, F. Illas and P.S. Bagus, Surf. Sci. 304 (1994) 335.
24. K. Hermann, P.S. Bagus and C.J. Nelin, Phys. Rev. B 35 (1987) 4378; M. Ricart, J. Rubio, F. Illas and P.S. Bagus, Surf. Sci. 304 (1994) 335.
25. J.D. Head and S.J. Silva, J. Chem. Phys. 104 (1996) 3244.
26. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys. 98 (1993) 5612.