Pan, Sudip ; Jalife, Said ; Romero, Jonathan ; Reyes, Andres ; Merino, Gabriel ; Chattaraj, Pratim K. (2013) Attractive Xe–Li interaction in Li-decorated clusters Computational and Theoretical Chemistry, 1021 . pp. 62-69. ISSN 2210271X
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Official URL: http://doi.org/10.1016/j.comptc.2013.06.026
Related URL: http://dx.doi.org/10.1016/j.comptc.2013.06.026
Abstract
Xe-binding ability of star-shaped cluster and super-alkali cluster is studied using the MP2 method. Both and 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.
Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier B.V |
Keywords: | Lithium clusters;Ab initio calculation;Xe gas trapping;Energy decomposition analysis |
ID Code: | 133738 |
Deposited On: | 30 Dec 2022 05:10 |
Last Modified: | 30 Dec 2022 05:10 |
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