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Volumn 102, Issue 34, 1998, Pages 6539-6548

Ab initio study of the interaction of water with cluster models of the aluminum terminated (0001) α-aluminum oxide surface

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000880091     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981516w     Document Type: Article
Times cited : (142)

References (45)
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    • Guenard, P.; Renaud, G.; Barbier, A.; Gautier-Soyer, M. Mater. Res. Soc. Symp. Proc. 1996, 437, 15. Guenard, P. Ph.D. Thesis, l'Universite Joseph Fourier-Grenoble I, 1996.
    • (1996)
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    • Pisani, C.; Causà, M.; Dovesi, R.; Roetti, C. Prog. Surf. Sci. 1987, 25, 119. Causà, M.; Dovesi, R.; Pisani, C.; Roetti, C. Surf. Sci. 1989, 215, 259. Salasco, L.; Dovesi, R.; Orlando, R.; Causà, M.; Saunders: V. R. Mol. Phys. 1991, 72, 267.
    • (1987) Prog. Surf. Sci. , vol.25 , pp. 119
    • Pisani, C.1    Causà, M.2    Dovesi, R.3    Roetti, C.4
  • 13
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    • Pisani, C.; Causà, M.; Dovesi, R.; Roetti, C. Prog. Surf. Sci. 1987, 25, 119. Causà, M.; Dovesi, R.; Pisani, C.; Roetti, C. Surf. Sci. 1989, 215, 259. Salasco, L.; Dovesi, R.; Orlando, R.; Causà, M.; Saunders: V. R. Mol. Phys. 1991, 72, 267.
    • (1989) Surf. Sci. , vol.215 , pp. 259
    • Causà, M.1    Dovesi, R.2    Pisani, C.3    Roetti, C.4
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    • 0001514761 scopus 로고
    • Pisani, C.; Causà, M.; Dovesi, R.; Roetti, C. Prog. Surf. Sci. 1987, 25, 119. Causà, M.; Dovesi, R.; Pisani, C.; Roetti, C. Surf. Sci. 1989, 215, 259. Salasco, L.; Dovesi, R.; Orlando, R.; Causà, M.; Saunders: V. R. Mol. Phys. 1991, 72, 267.
    • (1991) Mol. Phys. , vol.72 , pp. 267
    • Salasco, L.1    Dovesi, R.2    Orlando, R.3    Causà, M.4    Saunders, V.R.5
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    • BIOSYM/Molecular Simulations: San Diego, CA
    • 2; BIOSYM/Molecular Simulations: San Diego, CA, 1995.
    • (1995) 2
  • 24
    • 85087252342 scopus 로고    scopus 로고
    • note
    • 2 17 with lattice parameters of a = 4.748, c = 12.954, and Al-O distances of 1.8524 and 1.9628 Å.
  • 33
    • 11644288310 scopus 로고    scopus 로고
    • note
    • Since only some of the surface oxygen atoms are optimized, we chose to use the surface area of the unrelaxed unit cell, as described in the Introduction, rather than use the surface area of the cluster.
  • 34
    • 85087251605 scopus 로고    scopus 로고
    • note
    • 2.
  • 37
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    • note
    • 12 model.


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