First-principles molecular dynamics simulations of H2O on α-Al2O3 (0001)

Journal of Physical Chemistry B

Volumn 104, Issue 23, 2000, Pages 5527-5540

  Hass, K C ^a   Schneider, W F ^a  

^a FORD RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ALUMINA; COMPUTER SIMULATION; DIFFUSION; DISSOCIATION; ETCHING; HYDROGEN BONDS; HYDROXYLATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; SURFACES;

DENSITY FUNCTIONAL THEORY; PROTON TRANSFER REACTION;

WATER;

EID: 0033626114     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000040p     Document Type: Article

References (4)

1. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, 1994.
2. Noguera, C. Physics and Chemistry at Oxide Surfaces; Cambridge University Press: Cambridge, 1996.
3. Freund, H.-J.; Kuhlenbeck, H.; Staemmler, V. Rep. Prog. Phys. 1996, 59, 283.
4. Brown, G. E.; Henrich, V. E.; Casey, W. H.; Clark, D. L.; Eggleston, C.; Felmy, A.; Goodman, D. W.; Grätzel, M.; Maciel, G.; McCarthy, M. I.; Nealson, K. H.; Sverjensky, D. A.; Toney, M. F.; Zachara, J. M. Chem. Rev. 1999, 99, 77.