Adsorption of d-metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in an elastic polarizable environment

Applied Physics A: Materials Science and Processing

Volumn 78, Issue 6, 2004, Pages 823-828

  Neyman, K M ^a,c   Inntam, C ^a   Nasluzov, V A ^b   Kosarev, R ^a   Rosch N ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b INSTITUTE OF CHEMISTRY AND CHEMICAL TECHNOLOGY   (Russian Federation)

^c UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; COMPLEXATION; COMPUTATIONAL METHODS; CORRELATION METHODS; ELECTRONS; NEGATIVE IONS; OXIDATION; POLARIZATION; PROBABILITY DENSITY FUNCTION;

CLUSTER MODELS; ELASTIC POLARIZABLE ENVIRONMENT;

MAGNESIA;

EID: 1642524950     PISSN: 09478396     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00339-003-2437-5     Document Type: Article

References (41)

1. G. Schmid, M. Bäumle, M. Geerkens, I. Heim, C. Osemann, T. Sawitowski: Chem. Soc. Rev. 28, 179 (1999)
2. C.R. Henry: Surf. Sci. Rep. 31, 231 (1998)
3. U. Heiz, W.D. Schneider: Crit. Rev. Solid State Mat. Sci. 26, 251 (2001)
4. G. Renaud: Surf. Sci. Rep. 32, 1 (1998)
5. M. Bäumer, H.-J. Freund: Progr. Surf. Sci. 61, 127 (1999)
6. H.J. Freund: Surf. Sci. 500, 271 (2002)
7. Chemisorption and Reactivity on Supported Clusters and Thin Films, R.M. Lambert, G. Pacchioni (NATO ASI Series E, Vol. 331, Kluwer, Dordrecht 1997)
8. N. Rösch, V.A. Nasluzov, K.M. Neyman, G. Pacchioni, G.N. Vayssilov: In Computational Material Science, Theoretical and Computational Chemistry Series, J. Leszczynski (Elsevier, Amsterdam 2004) p. 84, in press
9. I. Yudanov, G. Pacchioni, K. Neyman, N. Rösch: J. Phys. Chem. B 101, 2786 (1997)
10. A.D. Becke: Phys. Rev. A 38, 3098 (1988)
11. C. Lee, W. Yang, R.G. Parr: Phys. Rev. B 37, 785 (1988)
12. B. Miehlich, A. Savin, H. Stoll, H. Preuss: Chem. Phys. Lett. 157, 200 (1989)
13. A.V. Matveev, K.M. Neyman, I.V. Yudanov, N. Rösch: Surf. Sci. 426, 123 (1999)
14. V.A. Nasluzov, V.V. Rivanenkov, A.B. Gordienko, K.M. Neyman, U. Birkenheuer, N. Rösch: J. Chem. Phys. 115, 8157 (2001)
15. N. López, F. Illas: J. Phys. Chem. B 102, 1430 (1998)
16. N. López, F. Illas, N. Rösch, G. Pacchioni: J. Chem. Phys. 110, 4873 (1999)
17. S. Abbet, E. Riedo, H. Brune, U. Heiz, A.M. Ferrari, L. Giordano, G. Pacchioni: J. Am. Chem. Soc. 123, 6172 (2001)
18. N. López, J.C. Paniagua, F. Illas: J. Chem. Phys. 117, 9445 (2002)
19. A. Markovits, M.K. Skalli, C. Minot, G. Pacchioni, N. López, F. Illas: J. Chem. Phys. 115, 8172 (2001)
20. V. Musolino, A. Selloni, R. Car: Surf. Sci. 402-404, 413 (1998)
21. A. Bogicevic, D.R. Jennison: Surf. Sci. 515, L481 (2002)
22. I.V. Yudanov, V.A. Nasluzov, K.M. Neyman, N. Rösch: Int. J. Quantum Chem. 65, 975 (1997)
23. K.M. Neyman, C. Inntam, V.A. Nasluzov, N. Rösch: unpublished
24. B. Dunlap, N. Rösch: Adv. Quantum Chem. 21, 317 (1990)
25. T. Belling, T. Grauschopf, S. Krüger, M. Mayer, F. Nötemann, M. Staufer, C. Zenger, N. Rösch: In High Performance Scientific and Engineering Computing. Lec. Notes in Comput. Sci. Eng., Vol. 8, H.J. Bungartz, F. Durst, C. Zenger (Springer, Heidelberg 1999) p. 439
26. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, A. Hu, A.V. Matveev, A.M. Shor, M.S.K. Fuchs-Rohr, K.M. Neyman, D.I. Ganyushin, T. Kerdcharoen, A. Woiterski, N. Rösch: PARAGAUSS, Version 2.2, Technische Universität München, 2001.
27. J.P. Perdew: Phys. Rev. B 33, 8822 (1986); Phys. Rev. B 34, 7406 (1986)
28. J.P. Perdew: Phys. Rev. B 33, 8822 (1986); Phys. Rev. B 34, 7406 (1986)
29. B. Hammer, L.B. Hansen, J.K. Nørskov: Phys. Rev. B 59, 7413 (1999)
30. N. Rösch, S. Krüger, M. Mayer, V.A. Naslusov: In Recent Developments and Applications of Modern Density Functional Theory, J. Seminario (Elsevier, Amsterdam 1996) p. 497
31. N. Rösch, A. Matveev, V.A. Nasluzov, K.M. Neyman, L. Moskaleva, S. Krüger: Relativistic Electronic Structure Theory - Applications, Theoretical Comput. Chem. Series, P. Schwerdtfeger (Elsevier, Amsterdam 2004) p. 67, in press
32. D.R. Hamann: Phys. Rev. B 40, 2980 (1989)
33. C.R.A. Catlow, W.C. Mackrodt: In Computer Simulation of Solids Lect. Notes in Phys., Vol. 166, C.R.A. Catlow, W.C. Mackrodt (Springer, Berlin 1982) p. 3
34. C.E. Moore: Atomic Energy Levels (Natl. Bur. Stand. U.S. Circ. No. 467, GPO, WA DC 1952)
35. R.G. Parr, W. Yang: Density Functional Theory for Atoms and Molecules (Oxford Uni., Oxford 1989)
36. G. Haas, A. Menck, H. Brune, J.V. Earth, J.A. Venables, K. Kern: Phys. Rev. B 61, 11105 (2000)
37. I.V. Yudanov, R. Sahnoun, K.M. Neyman, N. Rösch: J. Chem. Phys. 117, 9887 (2002)
38. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais: Phys. Rev. B 46, 6671 (1992)
39. V.V. Rivanenkov, V.A. Nasluzov, A.M. Shor, K.M. Neyman, N. Rösch: Surf. Sci. 525, 173 (2003)
40. L.E. Chirlian, M.M. Francl: J. Comp. Chem. 8, 894 (1987)
41. 2. Using the latter experimental atomic configuration as reference would result in a binding energy of 1.85 eV for a Co adatom; this value is in the range of the binding energies for the "neighboring" Ni/MgO and Fe/MgO systems. See also the discussion elsewhere on the reliability of DF atomic references [18, 19]