Nucleation of Pd dimers at defect sites of the MgO(100) surface

Physical Review Letters

Volumn 92, Issue 9, 2004, Pages

  Giordano, Livia ^a   Di Valentin, Cristiana ^a   Goniakowski, Jacek ^b   Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FORCE MICROSCOPY; BINDING ENERGY; CHEMICAL RELAXATION; CRYSTAL GROWTH; DATABASE SYSTEMS; INTERFACES (MATERIALS); IONS; MAGNESIA; NUCLEATION; PALLADIUM; POINT DEFECTS; PROBABILITY DENSITY FUNCTION; SURFACE CHEMISTRY;

BULK LATTICE POSITIONS; DEFECT SITES; DIVACANCIES; EFFECTIVE CORE POTENTIAL (ECP);

DIMERS;

EID: 2442625290     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.92.096105     Document Type: Article

References (34)

1. M. Moseler et al., Phys. Rev. Lett. 89, 176103 (2002).
2. L. M. Molina and B. Hammer, Phys. Rev. Lett. 90, 206102 (2003).
3. S. Abbet et al., Phys. Rev. Lett. 86, 5950 (2001).
4. T. H. Lee and R. M. Dickson, Proc. Natl. Acad. Sci. U.S.A. 100, 3043 (2003).
5. M. Frank et al., J. Phys. Chem. B 105, 8569 (2001).
6. G. Haas et al., Phys. Rev. B 61, 11105 (2000).
7. G. Pacchioni, Chem. Phys. Chem. 4, 1041 (2003).
8. S. Abbet et al., J. Am. Chem. Soc. 122, 3453 (2000).
9. A. Bogicevic and D. R. Jennison, Surf. Sci. 437, L741 (1999); 515, L481 (2002).
10. A. Bogicevic and D. R. Jennison, Surf. Sci. 437, L741 (1999); 515, L481 (2002).
11. C. Barth and C. R. Henry, Phys. Rev. Lett. 91, 196102 (2003).
12. A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 785 (1988).
13. A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 785 (1988).
14. A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 785 (1988).
15. W. Stevens et al., J. Chem. Phys. 81, 6026 (1984).
16. P.V. Sushko et al., Surf. Sci. 450, 153 (2000).
17. M. J. Frisch et al., GAUSSIAN98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
18. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
19. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
20. J. P. Perdew et al., Phys. Rev. B 46, 6671 (1992).
21. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
22. A. M. Ferrari et al., Phys. Chem. Chem. Phys. 1, 4655 (1999).
23. I. Shim and K. A. Gingerich, J. Chem. Phys. 80, 5107 (1984).
24. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
25. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
26. L. Giordano et al., Chem. Phys. (to be published).
27. H. Grönbeck and P. Broqvist, J. Chem. Phys. 119, 3896 (2003).
28. 5c) = 2.22 Å].
29. A. M. Ferrari and G. Pacchioni, J. Phys. Chem. 100, 9032 (1996).
30. V. A. Nasluzov et al., J. Chem. Phys. 115, 8157 (2001).
31. 2 is tilted towards the surface cation. In our approach this latter configuration is 0.14 eV less stable.
32. L. Ojamäe and C. Pisani, J. Chem. Phys. 109, 10 984 (1998).
33. D. Ricci et al., J. Chem. Phys. 117, 2844 (2002).
34. V. Musolino et al., J. Chem. Phys. 108, 5044 (1998).