Relative energies of surface and defect states: Ab initio calculations for the MgO (001) surface

Surface Science

Volumn 450, Issue 3, 2000, Pages 153-170

  Sushko, Peter V ^a,b   Shluger, Alexander L ^b   Catlow, C Richard A ^a  

^a DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CRYSTAL DEFECTS; CRYSTALLINE MATERIALS; ELECTRON ENERGY LEVELS; FLUORINE; IONIZATION; POLARIZATION; QUANTUM THEORY; SURFACE PHENOMENA;

ELECTRON AFFINITIES;

MAGNESIA;

EID: 0033904438     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(00)00290-9     Document Type: Article

References (50)

1. Henrich V.E., Cox P.A. The Surface Science of Metal Oxides. 1994;Cambridge University Press, Cambridge.
2. Campbell C.T. Surf. Sci. Rep. 27:1997;1.
3. Lambert R.M., Pacchioni G. Chemisorption and Reactivity of Supported Clusters and Thin Films, NATO ASI Series E. vol. 331:1997;173 Kluwer, Dordrecht.
4. Freund H.-J. Angew. Chem. 109:1997;444.
5. Musolino V., Selloni A., Car R. J. Chem. Phys. 108:1998;5044.
6. Matveev A.V., Neyman K.M., Yudanov L., Rösch N. Surf. Sci. 426:1999;123.
7. Matveev A.V., Neyman K.M., Pacchioni G., Rösch N. Chem. Phys. Lett. 299:1999;603.
8. Kantorovich L.N., Shluger A.L., Sushko P.V., Günster J., Goodman D.W., Stracke P., Kempter V. Faraday Discussion. 114:1999.
9. McCarthy M.I., Gerber R.B., Trentelman K.A., Strupp P., Fairbrother D.H., Stair P.C., Weitz E. J. Chem. Phys. 97:1992;5168.
10. Trentelman K.A., Fairbrother D.H., Strupp P.G., Stair P.C., Weitz E. J. Chem. Phys. 96:1992;9221.
11. Jiang X.-P., Shapiro M., Brumer P. J. Chem. Phys. 105:1996;3479.
12. Garrett S.J., Heyd D.V., Polanyi J.C. J. Chem. Phys. 106:1997;7847.
13. Coluccia S., Tench A.J., Segall R.L. J. Chem. Soc. Faraday Trans. 1: 75:1979;1769.
14. Garrone E., Zecchina A., Stone F.S. Philos. Mag. B: 42:1980;683.
15. Shluger A.L., Sushko P.V., Kantorovich L.N. Phys. Rev. B. 59:1999;2417.
16. Woodruff D.P., Delchar T.A. Modern Techniques of Surface Science. second ed. 1994;Cambridge University Press, Cambridge.
17. Tjeng L.H., Vos A.R., Sawatzky G.A. Surf. Sci. 235:1990;269.
18. Shluger A.L., Puchin V.E., Suzuki T., Tanimura K., Itoh N. Phys. Rev. B. 52:1995;4017.
19. Shluger A.L., Gavartin J.L., Szymanski M.A., Stoneham A.M. Nucl. Instrum. Methods B: 1999;. in press.
20. Gallagher M.C., Fyfield M.S., Cowin J.P., Joyce S.A. Surf. Sci. 339:1995;L909.
21. Abriou D., Creuzet F., Jupille J. Surf. Sci. 352:1996;499.
22. Dick B.G., Overhauser A.W. Phys. Rev. 112:1958;90.
23. Shluger A.L., Harker A.H., Puchin V.E., Itoh N., Catlow C.R.A. Model. Simul. Mater. Sci. Eng. 1:1993;673.
24. Shluger A.L., Gale J.D. Phys. Rev. B. 54:1996;962.
25. Hansen J.-P. Molecular-Dynamics Simulation of Statistical-Mechanical Systems. 1986;Soc. Italiana di Fisica, Bologna.
26. Shidlovskaya E.K., Stefanovich E.V., Shluger A.L. Sov. J. Phys. Chem. 62:1988;1352.
27. Hautman J., Klein M.L. Mol. Phys. 75:1992;379.
28. Saunders V.R., Freyria-Fava C., Dovesi R., Salasco L., Roetti C. Mol. Phys. 77:1992;629.
29. Sushko P.V., Shluger A.L. Surf. Sci. 421:1999;L157.
30. Ferrari A.M., Pacchioni G. J. Phys. Chem. 99:1995;17 010.
31. Dennis J.E., Schnabel R.B. Numerical Methods for Unconstrained Optimization and Nonlinear Equations. 1983;Prentice-Hall, Englewood Cliffs, NJ.
32. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Lui G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres J.L., Head-Gordon M., Replonge E.S., Pople J.A. Gaussian98 (Edition A1). 1998;Gaussian, Pittsburgh, PA.
33. Becke A.D. J. Chem. Phys. 98:1993;5648.
34. Wadt W.R., Hay P.J. J. Chem. Phys. 82:1985;284.
35. Robach O., Renaud G., Barbier A. Surf. Sci. 401:1998;227.
36. Gerson A.R., Bredow T. Phys. Chem. Chem. Phys. 1:1999;4889.
37. Kantorovich L.N., Holender J.M., Gillan M.J. Surf. Sci. 343:1995;221.
38. Shluger A.L., Rohl A.L., Gay D.H., Williams R.T. J. Phys.: Condens. Matter. 6:1994;1825.
39. Reed A.E., Weinstock R.B., Weinhold F. J. Chem. Phys. 83:1985;735.
40. Fowler P.W., Tole P. Surf. Sci. 197:1988;457.
41. Henrich V.E., Dresselhaus G., Zeiger H.J. Phys. Rev. B. 22:1980;4764.
42. Cox P.A., Williams A.A. Surf. Sci. 175:1986;L782.
43. de Boer P.K., de Groot R.A. J. Phys.: Condens. Matter. 10:1998;10 241.
44. Ferrari A.M., Pacchioni G. J. Chem. Phys. 107:1997;2066.
45. Paganini M.C., Chiesa M., Giamello E., Coluccia S., Martra G., Murphy D., Pacchioni G. Surf. Sci. 421:1999;246.
46. Boys S.F., Bernardi F. Mol. Phys. 19:1970;553.
47. Scorza E., Birkenheuer U., Pisani C. J. Chem. Phys. 107:1997;9645.
48. Finocchi F., Goniakowski J., Noguera C. Phys. Rev. B. 59:1999;5178.
49. Shluger A.L., Kantorovich L.N., Livshits A.I., Gillan M.J. Phys. Rev. B. 56:1997;15 332.
50. Harada Y., Masuda S., Ozaki H. Chem. Rev. 97:1997;1897.