Embedded-cluster study of core-level binding energies of magnesium and alkali impurities at the surface of MgO

Surface Science

Volumn 373, Issue 2-3, 1997, Pages 393-408

  Birkenheuer, U ^a,c   Cora F ^a,d   Pisani, C ^a   Scorza, E ^a   Perego, G ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b Eniricerche SpA   (Italy)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^d DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

Ab initio quantum chemical methods and calculations; Computer simulations; Green's function methods; Magnesium oxides; Photoelectron emission; Surface defects

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; CRYSTALS; ELECTRON ENERGY LEVELS; ELECTROSTATICS; GREEN'S FUNCTION; IMPURITIES; IONS; MAGNESIA; MAGNESIUM; RELAXATION PROCESSES; SURFACES;

ALKALI IMPURITIES; CORE LEVEL BINDING ENERGY; ELECTROSTATIC POTENTIAL; ENERGY SHIFTS; HARTFREE-FOCK METHOD;

BINDING ENERGY;

EID: 0031104178     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(96)01184-3     Document Type: Article

References (27)

1. W.F. Egelhoff, Surf. Sci. Rep. 6 (1987) 253.
2. M.G. Mason, in: Cluster Models for Surface and Bulk Phenomena, Eds. G. Pacchioni, P.S. Bagus and F. Parmigiani, NATO ASI Series B 283 (Plenum, New York, 1992) p. 115.
3. D. Menzel, Surf. Sci. 299/300 (1994) 170.
4. D.J. Driscoll and J.H. Lunsford, J. Phys. Chem. 89 (1985) 4415.
5. R. Orlando, F. Corà, R. Millini, G. Perego and R. Dovesi, J. Chem. Phys., in press.
6. P.S. Bagus, Phys. Rev. 139 (1965) A619.
7. A. Naves de Brito, N. Correia, S. Svensson and H. Ågren, J. Chem. Phys. 95 (1991) 2965.
8. C. Sousa, T. Minerva, G. Pacchioni, P.S. Bagus and F. Parmigiani, J. Electron Spectrosc. 63 (1993) 189.
9. C. Pisani, J. Molec. Catal. 82 (1993) 229.
10. J.W. Gadzuk, Phys. Rev. B 14 (1976) 2267.
11. C. Pisani, F. Corà, R. Nada and R. Orlando, EMBED93 User's Manual (Gruppo di Chimica Teorica, Università di Torino, 1993).
12. C. Pisani, F. Corà, R. Nada and R. Orlando, Comput. Phys. Commun. 82 (1994) 139.
13. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Solids, Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin, 1988); R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL92 User's Manual (Gruppo di Chimica Teorica, Università di Torino and SERC Laboratory, Daresbury, 1992).
14. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Solids, Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin, 1988); R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL92 User's Manual (Gruppo di Chimica Teorica, Università di Torino and SERC Laboratory, Daresbury, 1992).
15. C. Pisani and U. Birkenheuer, Comput. Phys. Commun. 96 (1996) 221.
16. C. Pisani, U. Birkenheuer, F. Corà, R. Nada and S. Casassa, EMBED96 User's Manual (Università di Torino, 1996).
17. R. Dovesi, V.R. Saunders, C. Roetti, M. Causà, N.M. Harrison, R. Orlando and E. Aprà, CRYSTAL 95 User's Manual (Università di Torino, 1996).
18. C. Pisani, and F. Corà, Comput. Phys. Commun. 82 (1994) 179.
19. C. Pisani, and F. Corà, Comput. Phys. Commun. 82 (1994) 187.
20. M. Causà, R. Dovesi, C. Pisani, and C. Roetti, Phys. Rev. B 33 (1986) 1308; 34 (1986) 2939.
21. M. Causà, R. Dovesi, C. Pisani, and C. Roetti, Phys. Rev. B 33 (1986) 1308; 34 (1986) 2939.
22. M. Causà, R. Dovesi, C. Pisani, and C. Roetti, Surf. Sci. 175 (1986) 551.
23. F. Agullo-Lopez, C.R.A. Catlow and P.D. Townsend, Point Defects in Materials (Academic Press, London, 1988).
24. V.R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco and C. Roetti, Mol. Phys. 77 (1992) 629.
25. C. Pisani, F. Corà, R. Dovesi and R. Orlando, J. Electron Spectrosc. 96 (1994) 1.
26. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1968).
27. M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891.