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Attractive Xe–Li interaction in Li-decorated clusters
- Source :
- Computational and Theoretical Chemistry. 1021:62-69
- Publication Year :
- 2013
- Publisher :
- Elsevier BV, 2013.
-
Abstract
- 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.
Details
- ISSN :
- 2210271X
- Volume :
- 1021
- Database :
- OpenAIRE
- Journal :
- Computational and Theoretical Chemistry
- Accession number :
- edsair.doi...........c2034c0e28c026e7aec844344386c4c8