Theoretical studies of cation adsorption on hydroxylated alpha A1(2)O(3) (corundum): electronic structure calculations

Theoretical studies of cation adsorption on hydroxylated alpha A1(2)O(3) (corundum): electronic structure calculations

The adsorption of alkali metal cations on a hydroxylated corundum surface was investigated using high-level electronic structure calculations, with both cluster Hartree-Fock and periodic density-functional theory approaches. The work concentrates on the structural aspects of binding sites with three...

Szczegółowa specyfikacja

Opis bibliograficzny
Główni autorzy:	Yong, C, Warren, M, Hillier, I, Vaughan, D
Format:	Journal article
Język:	English
Wydane:	2003

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