Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1021, Issue -, Pages 62-69Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2013.06.026
Keywords
Lithium clusters; Ab initio calculation; Xe gas trapping; Energy decomposition analysis
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Funding
- DST, New Delhi
- National University of Colombia [201010018545]
- Conacyt [IN-FRA-2012-01-188147]
- Conacyt
- Indo-EU (HYPOMAP) project
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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. (C) 2013 Elsevier B.V. All rights reserved.
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