First-principles studies on the adsorption of molecular oxygen on Ba(110) surface

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 352, Issue 6, 2006, Pages 526-530

  Li, S F ^a,b   Xue, Xinlian ^a   Li, Pinglin ^a   Li, Xinjian ^a   Jia, Yu ^a  

^a ZHENGZHOU UNIVERSITY   (China)

^b INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

Author keywords

Adsorption; DFT calculations; O2; Orbital hybridization; Surface

Indexed keywords

ADSORPTION; CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DISSOCIATION; SURFACES;

BOND-BREAKING; DFT CALCULATION; DISSOCIATION ADSORPTION; DISSOCIATIVE ADSORPTION; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; ORBITAL HYBRIDIZATION; ORBITALS;

MOLECULAR OXYGEN;

EID: 33644965453     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2005.12.040     Document Type: Article

References (28)

1. P.A. Gravil, D.M. Bird, and J.A. White Phys. Rev. Lett. 77 1996 3933
2. J. Belher, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler Phys. Rev. Lett. 94 2005 036104
3. I. Popova, V. Zhukov, and J.T. Yates Jr. Surf. Sci. 518 2002 39
4. K. Honkala, and K. Laasonen Phys. Rev. Lett. 84 2000 705
5. S.Y. Liem, J.H.R. Clarke, and G. Kresse Comput. Mater. Sci. 17 2000 133
6. Y. Xu, and M. Mavrikakis J. Chem. Phys. 116 2002 10846
7. Y. Xu, and M. Mavrikakis Surf. Sci. 494 2001 131
8. G. Katz, Y. Zeiri, and R. Kosloff Surf. Sci. 425 1999 1
9. K.C. Prince, G. Paolucci, and A.M. Bradshaw Surf. Sci. 175 1986 101
10. S.F. Li, X.G. Gong, in preparation
11. R.J. Guest, B. Hernnäs, P. Bennich, O. Björneholm, A. Nilsson, R.E. Palmer, and N. Martensson Surf. Sci. 278 1992 239
12. L. Vattunone, M. Rocca, and U. Valbusa Surf. Sci. 314 1994 L904
13. I. Panas, P. Siegbahn, and U. Wahlgren J. Chem. Phys. 90 1989 6791
14. A. Eichler, and J. Hafner Phys. Rev. Lett. 79 1997 4481
15. H. Nakatsuji, and H. Nakai J. Chem. Phys. 98 1993 2423
16. K. Kato, and T. Uda Phys. Rev. B 62 2000 15978
17. M. Schliiter, and L.J. Sham Phys. Today 35 1982 36
18. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
19. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
20. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
21. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
22. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
23. G. Kresse, and J. Joubert Phys. Rev. B 59 1999 1758
24. H.H. Monkhorst, and J.D. Pack Phys. Rev. B 13 1999 5188
25. C. Kittel Introduction to Solid State Physics 1976 Wiley New York
26. V. Boutou, M.A. Lebeault, A.R. Allouche, C. Bordas, F. Paulig, J. Viallon, and J. Chevaleyre Phys. Rev. Lett. 80 1998 2817
27. K.P. Huber, and G. Herzberg Molecular Spectra and Molecular Structure 1979 Van Nostrand Reinhold New York
28. S.F. Li, and X.G. Gong J. Chem. Phys. 122 2005 174311