Attractive Xe-Li interaction in Li-decorated clusters

作者：Pan Sudip; Jalife Said; Romero Jonathan; Reyes Andres; Merino Gabriel^*; Chattaraj Pratim K

来源：Computational and Theoretical Chemistry, 2013, 1021: 62-69.

DOI：10.1016/j.comptc.2013.06.026

• Lithium clusters
• Ab initio calculation
• Xe gas trapping
• Energy decomposition analysis

Xe-binding ability of star-shaped C5Li7+ cluster and O2Li5+ super-alkali cluster is studied using the MP2 method. Both C5Li7+ and O2Li5+ 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.

• 出版日期2013-10-1