Theoretical calculations of the relative stability of Li6 isomers
The DFT approach has been used to study the relative stability of Li6 clusters. The three stable geometries, C2ν , C5ν , C3ν , have been obtained at the LSD level of approximation. For these geometries, we have also calculated the energies with different “non local” functionals and evaluate absorption spectra. Most of the results indicate the C2 ν , structure as the more stable.
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