Ab initio FSGO-pseudopotential studies are reported for the nine molecules M(LH3)4; M, L = C, Si, Ge. We report orbital energies, calculated geometries, bonding parameters, and predicted energies of reaction. Comparison with experimental data shows the results to be quite satisfactory. Comparison with the tetrahedral group IV solids affords some clues to the nature of the doped materials. The outstanding observation, from all parameters calculated, is the similarity of (Si, Ge) and their difference from carbon. Comments on possible stability of the compounds are ventured.
- Germanium cluster
- Semiconductor cluster
- Silicon cluster
ASJC Scopus subject areas
- Physical and Theoretical Chemistry