The electronic structure of corundum (a-A&O,) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially c
A Hartree-Fock periodic study of bulk ceria
✍ Scribed by S.E Hill; C.R.A Catlow
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 922 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0022-3697
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