First principles study of adsorption of O 2 on Al surface with hybrid functionals

Journal of Chemical Physics

Volumn 135, Issue 21, 2011, Pages

  Liu, Heng Rui ^a   Xiang, Hongjun ^a   Gong, X G ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYBRID FUNCTIONALS; LOWEST UNOCCUPIED MOLECULAR ORBITAL;

ADSORPTION; MOLECULAR ORBITALS; MOLECULES;

ALUMINUM;

EID: 83455197362     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3665032     Document Type: Article

References (38)

1. G. A. Somorjai, Introduction to Surface Chemistry and Catalysis (Wiley-Interscience, New York, 1994).
2. L. sterlund, I. Zori, and B. Kasemo, Phys. Rev. B 55, 15452 (1997). 10.1103/PhysRevB.55.15452
3. H. Brune, J. Wintterlin, R. J. Behm, and G. Ertl, Phys. Rev. Lett. 68, 624 (1992). 10.1103/PhysRevLett.68.624
4. H. Brune, J. Wintterlin, J. Trost, G. Ertl, J. Wiechers, and R. J. Behm, J. Chem. Phys. 99, 2128 (1993). 10.1063/1.465278
5. M. Schmid, G. Leonardelli, R. Tschelienig, A. Biedermann, and P. Varga, Surf. Sci. 478, L355 (2001). 10.1016/S0039-6028(01)00967-0 (Pubitemid 32396339)
6. A. J. Komrowski, J. Z. Sexton, A. C. Kummel, M. Binetti, O. Weie, and E. Hasselbrink, Phys. Rev. Lett. 87, 246103 (2001). 10.1103/PhysRevLett.87.246103
7. J. Jacobsen, B. Hammer, K. W. Jacobsen, and J. K. Norskv, Phys. Rev. B 52, 14954 (1995). 10.1103/PhysRevB.52.14954
8. K. Honkala and K. Laasonen, Phys. Rev. Lett. 84, 705 (2000). 10.1103/PhysRevLett.84.705
9. Y. Yourdshahyan, B. Razaznejad, and B. I. Lundqvist, Phys. Rev. B 65, 075416 (2002). 10.1103/PhysRevB.65.075416
10. L. C. Ciacchi and M. C. Payne, Phys. Rev. Lett. 92, 176104 (2004). 10.1103/PhysRevLett.92.176104
11. E. Wigner, Nachr. Ges. Wiss. Goettingen,; Math.-Phys. Kl. 2, 375 (1927).
12. J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 94, 036104 (2005). 10.1103/PhysRevLett.94.036104 (Pubitemid 40618434)
13. A. Hellman, B. Razaznejad, Y. Yourdshahyan, H. Ternow, I. Zori, and B. I. Lundqvist, Surf. Sci. 532, 126 (2003). 10.1016/S0039-6028(03)00111-0
14. M. Binetti, O. Weie, E. Hasselbrink, G. Katz, R. Kosloff, and Y. Zeiri, Chem. Phys. Lett. 373, 366 (2003). 10.1016/S0009-2614(03)00586-4 (Pubitemid 36567492)
15. J. Behler, K. Reuter, and M. Scheffler, Phys. Rev. B 77, 115421 (2008). 10.1103/PhysRevB.77.115421
16. G. Katz, R. Kosloff, and Y. Zeiri, J. Chem. Phys. 120, 3931 (2004). 10.1063/1.1635360
17. J. Behler, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 96, 079802 (2006). 10.1103/PhysRevLett.96.079802 (Pubitemid 43291078)
18. X. L. Fan, W. M. Lau, and Z. F. Liu, Phys. Rev. Lett. 96, 079801 (2006). 10.1103/PhysRevLett.96.079801 (Pubitemid 43291079)
19. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997). 10.1063/1.473182
20. G. Y. Sun, J. Krti, P. Rajczy, M. Kertesz, J. Hafner, and G. Kresse, J. Mol. Struct.: THEOCHEM 624, 37 (2003). 10.1016/S0166-1280(02)00733-9
21. V. Ozolin and M. Krling, Phys. Rev. B 48, 18304 (1993). 10.1103/PhysRevB.48.18304
22. Q. H. Yuan, J. B. Li, X. L. Fan, W. M. Lau, and Z. F. Liu, Chem. Phys. Lett. 489, 16 (2010). 10.1016/j.cplett.2010.02.007
23. E. Livshits, R. Baer, and R. Kosloff, J. Phys. Chem. A 113, 7521 (2009). 10.1021/jp900892r
24. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005). 10.1063/1.1926272 (Pubitemid 41100390)
25. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001). 10.1016/S0009-2614(01)00616-9 (Pubitemid 33628309)
26. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999). 10.1063/1.478401
27. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
28. G. Kresse and J. Furthmller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
29. G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
30. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
31. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004). 10.1063/1.1760074
32. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597 (Pubitemid 43877849)
33. X. L. Fan, Y. F. Zhang, W. M. Lau, and Z. F. Liu, Phys. Rev. Lett. 94, 016101 (2005). 10.1103/PhysRevLett.94.016101 (Pubitemid 40620235)
34. R. Weast, CRC Handbook of Chemistry and Physics (CRC, Boca Raton, 1985).
35. G. Kresse, A. Gil, and P. Sautet, Phys. Rev. B 68, 073401 (2003). 10.1103/PhysRevB.68.073401
36. W. Tang, E. Sanville, and G. Henkelman, J. Phys. Condens. Matter 21, 084204 (2009). 10.1088/0953-8984/21/8/084204
37. E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman, J. Comput. Chem. 28, 899 (2007). 10.1002/jcc.20575 (Pubitemid 46491698)
38. G. Henkelman, A. Arnaldsson, and H. Jnsson, Comput. Mater. Sci. 36, 354 (2006). 10.1016/j.commatsci.2005.04.010 (Pubitemid 44382438)