A density functional study of clean and hydrogen-covered α-MoO3(010): Electronic structure and surface relaxation

Journal of Chemical Physics

Volumn 109, Issue 16, 1998, Pages 6854-6860

  Chen, M ^a   Waghmare, U V ^b   Friend, C M ^a   Kaxiras, Efthimios ^b  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 13544273092     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477252     Document Type: Article

References (18)

1. M. A. Banares, J. L. G. Fierro, and J. B. Moffat, J. Catal. 142, 406 (1993).
2. M. A. Banares, I. Rodriguez-Ramos, A. Guerrero-Ruiz, and J. L. G. Fierro, New Frontiers in Catalysis, 1131 (1993).
3. A. Parmaliana and F. Arena, J. Catal. 167, 57 (1997).
4. F. Arena, N. Giordano, and A. Parmaliana, J. Catal. 167, 66 (1997).
5. L. Kihlborg, Ark. Kemi 21, 357 (1963).
6. M. R. Smith and U. S. Ozkan, J. Catal. 142, 226 (1993).
7. M. R. Smith and U. S. Ozkan, J. Catal. 141, 124 (1993).
8. CASTEP, 3.0 ed. (Molecular Simulations, Inc., 1996).
9. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1046 (1992).
10. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
11. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
12. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
13. R. Hoffman, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures (VCH, New York, 1988).
14. J. N. Allison and W. A. Goddard III, J. Catal. 92, 127 (1985).
15. A. Michalak, K. Hermann, and M. Witko, Surf. Sci. 366, 323 (1996).
16. A. Papakondylis and P. Sautet, J. Phys. Chem. 100, 10681 (1996).
17. K. Hermann, A. Michalak, and M. Witko, Catal. Today 32, 3217 (1996).
18. F. Cora, A. Patel, N. Harrison, C. Roetti, and C. R. A. Catlow, J. Mater. Chem. 7, 959 (1997).