Local many-electron states in transition metal oxides and their surface complexes with atomic and molecular oxygen

Journal of Solid State Chemistry

Volumn 176, Issue 2, 2003, Pages 633-645

  Tokmachev, A M ^a   Tchougreeff A L ^a  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

d d spectra; Effective crystal field; Oxygen adsorption; Transition metal oxides

Indexed keywords

COMPUTATIONAL GEOMETRY; ELECTRON ENERGY LEVELS; ELECTRON SPECTROSCOPY; ENERGY DISSIPATION; HAMILTONIANS;

ADSORPTION SYSTEMS; CRYSTAL FIELD METHOD;

TRANSITION METALS;

METAL OXIDE; OXYGEN; TRANSITION ELEMENT;

ADSORPTION; ARTICLE; ATOMIC PARTICLE; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; ELECTRON TRANSPORT; ENERGY TRANSFER; GEOMETRY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS;

EID: 0344441377     PISSN: 00224596     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-4596(03)00411-0     Document Type: Article

References (55)

1. G.K. Boreskov, in: J.R. Anderson, M. Boudart (Eds.), Catalysis - Science and Technology, Vol. 3, Springer, Berlin, Heidelberg, 1982, p. 39 Kiselev V.F., Krylov O.V. Adsorption and Catalysis on Transition Metals and their Oxides. 1989;Springer, Berlin, Heidelberg.
2. G.K. Boreskov, in: J.R. Anderson, M. Boudart (Eds.), Catalysis - Science and Technology, Vol. 3, Springer, Berlin, Heidelberg, 1982, p. 39 Kiselev V.F., Krylov O.V. Adsorption and Catalysis on Transition Metals and their Oxides. 1989;Springer, Berlin, Heidelberg.
3. Bednorz J.G., Müller K.A. Z. Phys. B - Condens. Matter. 64:1986;189-193.
4. Cox P.A. Transition Metal Oxides. 1992;Clarendon Press, Oxford.
5. Harrison W.A. Electronic Structure and the Properties of Solids. 1990;Freeman, San Francisco. (Chapter 19).
6. Morrison C.A. Crystal Fields for Transition-Metal Ions in Laser-Host Materials. 1992;Springer, Berlin.
7. Hufner S. Adv. Phys. 43:1994;183-356.
8. Pollini I., Mosser A., Parlebas J.C. Phys. Rep. 355:2001;1-72.
9. Tsuda N., Nasu K., Yanase A., Siratori K. Electronic Conduction in Oxides. 1991;Springer, Berlin, Heidelberg.
10. Zaanen J., Sawatzky G.A., Allen J. Phys. Rev. Lett. 55:1985;418-421.
11. Bethe H. Ann. Physik. 3:1929;133-208.
12. A. Zunger, in: H. Ehrenreich, D. Turnbull (Eds.), Solid State Physics, Vol. 39, Academic Press, Orlando, 1986, p. 276.
13. Kikoin K.A., Fleurov V.N. Transition Metal Impurities in Semiconductors. 1994;World Scientific, Singapore.
14. Soudackov A.V., Tchougréeff A.L., Misurkin I.A. Theor. Chim. Acta. 83:1992;389-416.
15. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd Edition, Academic Press, London, 1992.
16. Löwdin P.-O. J. Math. Phys. 3:1962;969-982.
17. Soudackov A.V., Tchougréeff A.L., Misurkin I.A. Int. J. Quantum Chem. 58:1996;161-173.
18. A.M. Tokmachev, A.L. Tchougréeff, Khim. Fiz. 18 (1999) 80-87 (in Russian) [Chem. Phys. Rep. 18 (1999) 163-177 (in English)].
19. Soudackov A.V., Jug K. Int. J. Quantum Chem. 62:1997;403-418.
20. A.M. Tokmachev, Methods for electronic structure calculations of molecular systems with local electron groups, Ph.D. Thesis, Moscow, 2003 (in Russian).
21. M.B. Darkhovskii, A.L. Tchougréeff, Zh. Fiz. Khim. 74 (2000) 360-367 (in Russian) [Russ. J. Phys. Chem. 74 (2000) 296-303 (in English)].
22. Wannier G. Phys. Rev. 52:1937;191-197.
23. Kohn W. Phys. Rev. 115:1959;809-821 Kohn W. Phys. Rev. B. 7:1973;4388-4398.
24. Kohn W. Phys. Rev. 115:1959;809-821 Kohn W. Phys. Rev. B. 7:1973;4388-4398.
25. des Cloizeaux J. Phys. Rev. 129:1963;554-566 des Cloizeaux J. Phys. Rev. 135:1964;A685-A697 des Cloizeaux J. Phys. Rev. 135:1964;A698-A707.
26. des Cloizeaux J. Phys. Rev. 129:1963;554-566 des Cloizeaux J. Phys. Rev. 135:1964;A685-A697 des Cloizeaux J. Phys. Rev. 135:1964;A698-A707.
27. des Cloizeaux J. Phys. Rev. 129:1963;554-566 des Cloizeaux J. Phys. Rev. 135:1964;A685-A697 des Cloizeaux J. Phys. Rev. 135:1964;A698-A707.
28. Hoffmann R. Solids and Surfaces: A Chemists View of Bonding in Extended Structures. 1988;VCH Publishers, Berlin, NY.
29. Bagus P.S., Wahlgren U. Mol. Phys. 33:1977;641-650.
30. Janssen G.J.M., Nieuwpoort W.C. Phys. Rev. B. 38:1988;3449-3458.
31. Freitag A., Staemmler V., Cappus D., Ventrice C.A., Al Shamery K., Kuhlenbeck H., Freund H.-J. Chem. Phys. Lett. 210:1993;10-14.
32. Tchougréeff A.L. J. Mol. Catal. 119:1997;377-386.
33. V. Staemmler, in: N. Russo, D.R. Salahub (Eds.), Proceedings of the NATO Advanced Study Institute on Metal-Ligand Interactions: Structure and Reactivity, Kluwer Academic Publishers, Dordrecht, Boston, London, 1996, p. 473.
34. Evarestov R.A. Quantum Chemical Methods in Solid State Theory. 1982;Izd. LGU, Leningrad. (in Russian).
35. W.E. Garner, Advances in Catalysis and Related Subjects, Vol. IX, Academic Press, New York, 1957.
36. Nakamura A., Tsutsui M. Principles and Applications of Homogeneous Catalysis. 1980;Wiley-Interscience, New York.
37. Tchougréeff A.L. Int. J. Quantum Chem. 57:1996;413-422.
38. Tchougréeff A.L. Int. J. Quantum Chem. 58:1996;67-84.
39. Woodward R.B., Hoffmann R. J. Amer. Chem. Soc. 87:1965;395-397.
40. Tokmachev A.M., Tchougréeff A.L., Misurkin I.A. Int. J. Quantum Chem. 84:2001;99-109.
41. Gunnarson O., Schönhammer K. Phys. Rev. B. 31:1985;4815-4834.
42. J. Paldus, in: H. Eyring, D. Henderson (Eds.), Theoretical Chemistry, Advances and Perspectives, Vol. 2, Academic Press, New York, 1976, p. 131.
43. A.V. Soudackov, A.L. Tchougreeff, I.A. Misurkin, Zh. Fiz. Khim. 68 (1994) 1256-1264 (in Russian) [Russ. J. Phys. Chem. 68 (1994) 1135 (in English)].
44. Razumov M.G., Tchougréeff A.L. Zh. Fiz. Khim. 74:2000;87-93.
45. Newman R., Chrenko R.M. Phys. Rev. 114:1959;1507-1513.
46. Pratt G.W. Jr., Coelho R. Phys. Rev. 116:1959;281-286.
47. Haßel M., Kuhlenbeck H., Freund H.-J., Shi S., Freitag A., Staemmler V., Lütkehoff S., Neumann M. Chem. Phys. Lett. 240:1995;205-209.
48. G.K. Boreskov, Kinet. Katal. 8 (1967) 1020-1033.
49. Bielanski A., Najbar M. J. Catal. 25:1972;398-406.
50. Bielanski A., Haber J. Catal. Rev. 19:1979;1-41.
51. Naccache C. Chem. Phys. Lett. 11:1971;323-325.
52. Shwets V.A., Kazanskii V.B. J. Catal. 25:1972;123-130.
53. Patterson C.W., Harter W.G. Phys. Rev. A. 15:1977;2372-2379.
54. Darkhovskii M.B., Razumov M.G., Pletnev I.V., Tchougreeff A.L. Int. J. Quantum Chem. 88:2002;588-605.
55. Mikheikin I.D., Vorontsova I.K., Abronin I.A. Int. J. Quantum Chem. 88:2002;489-495.