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Structural effects of alkali-metals on the B12 skeleton
Gerardo Hernández-Juárez1, Estefanía Ravell, Jessica Arcudia
1Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km 6 Antigua Carretera a Progreso, Apdo. Postal 73, Cordemex, 97310 Mérida, Yucatán, Mexico. gmerino@cinvestav.mx jorge.barroso@cinvestav.mx.
Physical Chemistry Chemical Physics : PCCP
|July 23, 2020
Summary
Researchers explored boron clusters with alkali metals. For anions, cage and quasi-planar structures compete. For neutrals, quasi-planar and double-ring structures compete, influenced by alkali metal dimer deformation energy.
Area of Science:
- Computational Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Boron clusters exhibit diverse structures and properties.
- Alkali metal doping significantly influences cluster stability and geometry.
- Understanding isomeric preferences in doped boron clusters is crucial for materials design.
Purpose of the Study:
- Investigate the potential energy surfaces of B12E- and B12E2 (E = Li-Cs) systems.
- Determine the preferred isomeric structures for anionic and neutral boron-alkali metal clusters.
- Analyze the factors governing isomeric preferences and stability.
Main Methods:
- Exhaustive exploration of potential energy surfaces.
- Chemical bonding analyses.
- Isomerization energy decomposition analysis (IEDA).
Main Results:
- Anionic B12E- systems show competition between cage-type and quasi-planar structures.
- Neutral B12E2 systems exhibit competition between quasi-planar and double-ring structures.
- Predominantly electrostatic interactions are insufficient to determine isomeric preference; skeletal deformation and alkali metal dimer deformation are key factors.
Conclusions:
- Isomeric preference in B12E- is governed by boron skeleton deformation energy, especially for lighter alkali metals.
- Isomeric preference in B12E2 is determined by the deformation energy of the alkali metal dimer.
- The interplay between boron framework and alkali metal properties dictates cluster structure and stability.
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