Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water

Ab initio calculations of large cluster models have been performed in order to study water adsorption at the five‐fold coordinated adsorption site on pure Mg(001) and MgO(001) surfaces doped with Fe, Ca, and Al. The geometric parameters of the adsorbed water molecule have been optimized preparatory...

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Veröffentlicht in:	International journal of quantum chemistry 2001, Vol.84 (6), p.705-713
Hauptverfasser:	Almeida, A. L., Martins, J. B. L., Longo, E., Furtado, N. C., Taft, C. A., Sambrano, J. R., Lester Jr, W. A.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio MgO theoretical study water adsorption
Online-Zugang:	Volltext
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