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...
| Main Authors: | , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
2003
|