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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.
This article was published in the following journal.
Name: Journal of molecular graphics & modelling
Lithium ion batteries have become ubiquitous to modern life due to its use in the energy storage needs of our daily lives. In past several decades, much effort has been put into studying the molecular...
The absolute solvation energies (free energies and enthalpies) of the proton in ammonia are used to compute the pK of species embedded in ammonia. They are also used to compute the solvation energies ...
The aggregation-induced emission (AIE) properties of two different copper iodide clusters have been studied. These two [Cu I L ] clusters differ by their coordinated phosphine ligand and the luminesce...
High concentration lithium electrolytes have been found to be good candidates for high energy density and high voltage lithium batteries. Recent studies have shown that limiting the free solvent molec...
With the increasing strategies aiming at repressing shuttle problems in lithium-sulfur battery, dissolved contents of polysulfides are significantly reduced. Except solid state LiS and LiS, aggregated...
Lithium is highly effective in the treatment of bipolar disorder. This study aims to investigate, for the first time, the impact of lithium monotherapy on the structural and functional con...
The main purpose of this study is to assess and test the reproducibility and results of hyperpolarized 3-Helium gas as a contrast agent with Magnetic Resonance Imaging (MRI) of the lungs i...
The purpose of this study is to examine the proposed suicide preventive effects of lithium in a randomized controlled trial within a group of individuals with depressive disorders. The hyp...
The goal of this research is to use Helium-3 MRI to see the changes in airflow of the lungs at different times of an attack. These three stages are immediately after the attack, 1 month la...
This study investigates the neuroprotective properties of low-dose lithium in young individuals at ultra-high risk of developping a first psychotic episode. Fourty individuals having some ...
A lithium salt, classified as a mood-stabilizing agent. Lithium ion alters the metabolism of BIOGENIC MONOAMINES in the CENTRAL NERVOUS SYSTEM, and affects multiple neurotransmission systems.
A salt of lithium that has been used experimentally as an immunomodulator.
Inorganic compounds that contain lithium as an integral part of the molecule.
An element in the alkali metals family. It has the atomic symbol Li, atomic number 3, and atomic weight 6.94. Salts of lithium are used in treating BIPOLAR DISORDER.
Helium. A noble gas with the atomic symbol He, atomic number 2, and atomic weight 4.003. It is a colorless, odorless, tasteless gas that is not combustible and does not support combustion. It was first detected in the sun and is now obtained from natural gas. Medically it is used as a diluent for other gases, being especially useful with oxygen in the treatment of certain cases of respiratory obstruction, and as a vehicle for general anesthetics. (Dorland, 27th ed)