Quantum-Chemical-Calculations of Models for Surface Defects in Dehydroxylated Silica
โ Scribed by V. I. Lygin; A. D. Serazetdinov; O. I. Chertikina; E. A. Ryabenko
- Publisher
- John Wiley and Sons
- Year
- 1989
- Tongue
- English
- Weight
- 331 KB
- Volume
- 156
- Category
- Article
- ISSN
- 0370-1972
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๐ SIMILAR VOLUMES
## Abstract A local electronicโstate density in ฮฒโcristobalite in the empirical tightโbinding approximation has been calculated by the recursion method. In particular, silicon clusters have been considered in ฮฒโcristobalite containing up to three coordination spheres of silicon atoms.
Considering that the bonds between a lanthanide and its ligands essentially possess an electrostatic character, we propose the representation of rare-earth elements within AM 1 as sparkles. To parametrize the sparkle model we have used the known geometry of the complex tris (acetylacetonate) ( 1, l