An ab initio periodic study of NiO supported at the Pd(100) surface. Part 2: The nonstoichiometric Ni3O4 phase

Journal of Physical Chemistry B

Volumn 110, Issue 15, 2006, Pages 7918-7927

  Ferrari, Anna Maria ^a   Ferrero, Mauro ^a   Pisani, Cesare ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; EPITAXIAL GROWTH; HAMILTONIANS; MAGNETIC PROPERTIES; PALLADIUM; STOICHIOMETRY; THERMODYNAMIC PROPERTIES; THIN FILMS;

DFT HYBRID-EXCHANGE HAMILTONIAN; RHOMBIC DISTRIBUTION; SUBSTOICHIOMETRIC 2D MONATOMIC; SURFACE REACTION;

NICKEL COMPOUNDS;

EID: 33646451330     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0573994     Document Type: Article

References (27)

1. Sambi, M.; Sensolo, R.; Rizzi, G. A.; Petukhov, M.; Granozzi, G. Surf. Sci. 2003, 537, 36.
2. Orzali, T.; Agnoli, S.; Sambi, M.; Granozzi, G. Surf. Sci. 2004, 569, 105.
3. Agnoli, S.; Sambi, M.; Granozzi, G.; Atrei, A.; Caffio, M.; Rovida, G. Surf. Sci 2005, 576, 1.
4. Agnoli, S.; Orzali, T.; Sambi, M.; Granozzi, G.; Schoiswohl, J.; Surnev, S.; Netzer, F. P. J. Electron Spectrosc. Relat. Phenom. 2005, 144-147, 465.
5. Agnoli, S.; Sambi, M.; Granozzi, G.; Schoiswohl, J.; Surnev, S.; Netzer, F. P.; Ferrero, M.; Ferrari, A. M.; Pisani, C. J. Phys. Chem. B 2005, 109, 17197-17204.
6. Ferrari, A. M.; Pisani C. Submitted for publication.
7. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL03 User's Manual; Università di Torino: Torino, Italy, 2003.
8. Moreira, I.; Illas, F.; Martin, R. Phys. Rev. B 2002, 65, 155102.
9. Casassa, S.; Ferrari, A. M.; Busso, M.; Pisani, C. J. Phys. Chem. B 2002, 106, 12978.
10. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
11. Perdew J. P. Electronic structure of solids; Akademie Verlag: Berlin, 1991.
12. Mermin, N. D. Phys. Rev. A 1965, 137, 1441.
13. Fu, C. L.; Ho, K. M. Phys. Rev. B 1983, 28, 5480.
14. Gillan, M. J. J. Phys.: Condens. Matter 1989, 1, 689.
15. Doll, K.; Harrison, N. M. Phys. Rev. B 2001, 63, 165410.
16. Kittel, C. Introduction to Solid State Physics, 3rd ed.; Wiley: New York, 1968.
17. Lamberti; Groppo, E; Prestipino, C.; Casassa, S.; Ferrari, A. M.; Pisani, C. Phys. Rev. Lett. 2003, 91, 046101.
18. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
19. www.emsl.pnl.gov/forms/basisform.html.
20. www.chimifm.unito.it/teorica/crystal/Basis_Sets.
21. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
22. Kolthoff, D.; Jürgens, D.; Schwennicke, C.; Pfnür, H. Surf. Sci. 1996, 365, 374.
23. Elfimov, L. S.; Yunoki, S.; Sawatzky, G. A. Phys. Rev. Lett. 2002, 89, 216403.
24. Kodderitzch, D.; Hergert, W.; Szotek, Z.; Temmerman, W. M. Phys. Rev. B 2003, 68, 125114.
25. Tjemberg, O.; Soderholm, S.; Chiaia G.; Girard, R.; Karlsson, U.; Nylen, H.; Lindau, I. Phys. Rev. B 1996, 54, 10245.
26. Ferrari, A. M.; Casassa, S.; Pisani, C. Phys. Rev. B 2005, 71, 155404.
27. Ferrari, A. M.; Pacchioni, G. J. Phys. Chem. 1996, 100, 9032.