A b i n i t i o configuration interaction study of mixed BeLik clusters (k=1–9)

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Abstract
Electronic and geometricstructure of mixed neutral BeLi k and cationic BeLi+ k clusters (k=1–9) has been investigated employing a b i n i t i oconfiguration interaction quantum chemical methods. The values of atomization energies per atom for BeLi k with k<7 and for BeLi+ k with k<8 increase strongly with the cluster size. The binding energy per atom remains nearly unchanged for neutral BeLi k with k=7–9 and cationic BeLi+ k clusters with k=8 and 9. The quantities which measure cluster stability towards fragmentation processes predict high stabilities for BeLi6 and BeLi+ 7. The geometries of cluster, their stabilities as well as other properties can be easily interpreted as simple consequences of the nodal properties of the cluster MOs. The connection between the results obtained from this work and from the superatom model has been pointed out. The specific nature of the chemical bonding in mixed clusters obtained from quantum chemical investigations has been analyzed.