Theoretical investigation of the adsorption of alkali metals on a Cu (111) surface

Surface Science

Volumn 385, Issue 1, 1997, Pages 24-36

  Padilla Campos, Luis ^a,b   Toro Labbé, Alejandro ^b   Maruani, Jean ^c  

^a Chilean Nuclear Energy Commission   (Chile)

^b UNIVERSITY OF CHILE   (Chile)

^c SORBONNE UNIVERSITÉ   (France)

Author keywords

Ab initio quantum chemical methods and calculations; Adatoms; Alkali metals; Chemisorption; Clusters; Copper

Indexed keywords

CHEMISORPTION; COMPUTATIONAL METHODS; COPPER; CRYSTAL ORIENTATION; CRYSTAL SYMMETRY; LITHIUM; MATHEMATICAL MODELS; POTASSIUM; QUANTUM THEORY; SODIUM; SURFACE STRUCTURE;

ADATOMS; DENSITY FUNCTIONAL THEORY (DFT); HARTREE FOCK METHOD;

ADSORPTION;

EID: 0031209930     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)00089-7     Document Type: Article

References (33)

1. G. Pacchioni, P.S. Bagus, Surf. Sci. 269/270 (1992) 669.
2. V. Bortolani, N.H. March, M.P. Tosi (Eds.), Interaction of Atoms and Molecules with Solid Surfaces, Plenum, New York, 1990.
3. F. Ruette (Ed.), Quantum Chemistry Approaches to Chemisorption and Heterogenous Catalysis, Kluwer, Dordrecht, 1992.
4. J. Neugebauer, M. Scheffler, Phys. Rev. Lett. 71 (1993) 577.
5. J. Neugebauer, M. Scheffler, Phys. Rev. B 46 (1992) 16067.
6. S.Å. Lindgren, L. Walldén, J. Rundgren, P. Westrin, J. Neve, Phys. Rev. B 28 (1983) 6707.
7. D.L. Adler, I.R. Collins, X. Liang, S.J. Murray, G.S. Leatherman, K.D. Tsuei, E.E. Chaban, S. Chandavarkar, R. McGrath, R.D. Diehl, P.H. Citrin, Phys. Rev. B 48 (1993) 17445.
8. X. Shi, C. Su, D. Heskett, L. Berman, C. Kao, M.J. Bedzyk, Phys. Rev. B 49 (1994) 14638.
9. D. Heskett, P. Xu, L. Berman, C.-C. Kao, M.J. Bedzyk, Surf Sci. 344 (1995) 267.
10. J. Seitz-Beywl, M. Poxleitner, M.M. Probst, K. Heinzinger, Int. J. Quantum Chem. 42 (1992) 1141.
11. J.P. Dahl, J. Avery (Eds.), Local Density Approximations in Quantum Chemistry and Solid State Physics, Plenum, New York, 1984.
12. G. Pacchioni, P.S. Bagus, F. Parmigiani (Eds.), Cluster Models for Surface and Bulk Phenomena, NATO ASI Series, vol. 283, Plenum, New York, 1992.
13. P.S. Bagus, G. Pacchioni, J. Chem. Phys. 102 (1995) 879.
14. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 270.
15. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. González, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN92, Gaussian Inc., Pittsburgh, PA, 1992.
16. Amsterdam Density Functional (ADF) Program, Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam.
17. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
18. V. von Barth, in: B. Kumar, O.K. Andersen, A. Mookerjee (Eds.), Lectures on Methods of Electronic Structure Calculations, World Scientific, Singapore, 1994, pp. 21-62.
19. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
20. J.P. Perdew, Phys. Rev. B 33 (1986) 8820.
21. M. Breeman, G.T. Barkema, D.O. Boerma, Surf. Sci. 323 (1995) 71.
22. R. Dudde, K.H. Frank, B. Reihl, Phys. Rev. B 41 (1990) 4897.
23. R. Dudde, L.S.O. Johansson, B. Reihl, Phys. Rev. B 44 (1991) 1198.
24. D. Tang, D. McIlroy, X. Shi, C. Su, D. Heskett, Surf. Sci. 255 (1991) L497.
25. F.A. Cotton, G. Wilkinson, Advanced Inorganic Chemistry, Interscience, New York, 1980.
26. A. Simon, Struct. Bonding 36 (1979) 81.
27. R. Zeger, W. Rhine, G.D. Stucky, J. Am. Chem. Soc. 96 (1974) 6548.
28. H. Koster, D. Thoennes, E. Weiss, J. Am. Chem. Soc. 160 (1978) 1.
29. B. Schubert, E. Weiss, Angew. Chem. Int. Ed. 22 (1983) 496.
30. S.A. Lindgren, C. Svensson, L. Wallden, Phys. Rev. B 42 (1990) 1467.
31. J.M. Cohen, A.F. Voter, Surf. Sci. 313 (1994) 439.
32. L. Padilla-Campos, A. Toro-Labbé, J. Mol. Struct. (Theochem.) 390 (1997) 183.
33. L. Padilla-Campos, A. Toro-Labbé, J. Chem. Phys., submitted.