Attractive Xe–Li interaction in Li-decorated clusters

Xe-binding ability of star-shaped C 5 Li 7 + cluster and O 2 Li 5 + super-alkali cluster is studied using the MP2 method. Both C 5 Li 7 + and O 2 Li 5 + clusters are found to bind with maximum twelve Xe atoms. We have also studied a series of Li decorated clusters for Xe-binding. All these clusters show good Xe-binding ability. Generally, monocationic clusters have greater binding ability with Xe atoms than the neutral clusters. In addition, a charged Li center binds Xe atoms with better dissociation energy and enthalpy than those with He through Kr. The electron transfer from Xe atoms to Li centers plays a crucial role in binding. The relative contribution of different interaction energy terms towards total interaction energy is analyzed via energy decomposition analysis (EDA). The stability of these Xe-loaded clusters is analyzed in terms of the dissociation energies and reaction enthalpies.