The interplay of the electronic and atomic structure on the stability of cationic Li5+pO2+ clusters
Cationic Li5+p O 2 + clusters (0 ≤ p ≤ 5) are studied by the use of ab initio molecular dynamics within the local spin density approximation and compared to neutral Li4+p O 2 + species. The topologies of the most stable Li7O2 and Li10O2 isomers are shown to change upon ionization. An enhanced stability is obtained in the neutral or ionized clusters whenever the number of the lithiums not bounded to oxygen atoms is equal to half the number p of excess electrons. This results in odd—even oscillations both in the Li detachment energies for the cationic species and the adiabatic ionization potentials of the neutral clusters.
PACS36.40.Wa Charged clusters 71.24.-Fq Electronic structure of clusters and nanoparticles 71.15.Pd Molecular dynamics calculations (Car-Parrinello)
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