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Solvation of lithium ion in helium clusters: Structural properties and relative stabilities.

08:00 EDT 13th March 2020 | BioPortfolio

Summary of "Solvation of lithium ion in helium clusters: Structural properties and relative stabilities."

Structural study and relative stabilities of Li-doped helium clusters LiHe (n = 1-18) has been reported in this work using two theoretical protocols. The first one is based on the basin-hopping optimization technique, where the total energy of each cluster is described by an additive model describing Li-He and He-He interactions. The second one is the DFT calculations, in which the initial structures are generated by ABCluster algorithm and CALYPSO software. The CSA shape was found where the first solvation shell is completed at n = 10. The relative stabilities of LiHe (n = 1-18) clusters have been discussed based on the variation of the binding energy, second-order difference in energy, fragmentation energy and HOMO-LUMO energy gap as a function of the cluster size. The results showed that LiHe is the most stable cluster. The dipole moment is calculated and showed the polar character of the LiHe clusters. Finally, the interatomic interactions have been examined topologically by the means of AIM and non-covalent reduced density gradient (NC-RDG) analyses.

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This article was published in the following journal.

Name: Journal of molecular graphics & modelling
ISSN: 1873-4243
Pages: 107582

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