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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
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Hypervalence in monoxides and dioxides of superalkali clusters
Elizabeth Cochran1, Giovanni Meloni1
1Department of Chemistry, University of San Francisco, San Francisco, California 94117, USA.
The Journal of Chemical Physics
|June 2, 2014
Summary
This study explores F2Li3 superalkali clusters and their oxides, revealing unique bonding and hypervalent structures with exceptional stability. These findings suggest novel possibilities in materials science.
Area of Science:
- Computational Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Superalkali clusters, like F2Li3, exhibit unique electronic properties.
- Lower adiabatic ionization energies compared to elemental alkali metals suggest novel bonding.
Purpose of the Study:
- Investigate the energetic trends and geometric changes of F2Li3 cluster isomers and their charged species.
- Explore the formation and stability of F2Li3 oxides and their charged counterparts.
Main Methods:
- Utilized the CBS-QB3 composite method for theoretical calculations.
- Performed structure optimization for neutral and charged cluster isomers and their oxides.
Main Results:
- Identified three distinct F2Li3 cluster isomers and their cationic/anionic forms.
- Generated and characterized three monoxides and nine dioxides from F2Li3 clusters.
- Observed hypervalent lithium and oxygen atoms in stable oxide structures.
Conclusions:
- F2Li3 clusters and their oxides exhibit unique bonding characteristics.
- The formation of hypervalent atoms contributes to exceptional structural stability.
- These findings open avenues for novel applications in materials science.
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