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Theoretical description of alkali metal closo-boranes – towards the crystal structure of MgB12H12

Show simple item record Maniadaki, Aristea E. Łodziana, Zbigniew 2019-06-26T07:55:37Z 2019-06-26T07:55:37Z 2018-10-02
dc.identifier.issn 1463-9076
dc.description.abstract Solid state closo-borane salts of alkali metals have very high ionic conductivity. This makes them interesting for practical applications as solid state electrolytes, and has triggered extensive research efforts. Improvement and understanding of their properties require accurate theoretical description of their static and dynamical properties. In this work, we report accuracy assessment of density functional theory in the description of solids with B12H122− anions. We show that these aromatic anions interact via weak dispersive forces. For that reason, non-local exchange–correlation functionals give better description of structural properties and phonons in Li2B12H12 and Na2B12H12. Numerically efficient semi-local methods provide satisfactory results when applied in structure volumes obtained in a non-local method. An extensive structural search for stable crystalline phases of MgB12H12 predicts a new denser lattice with C2/c symmetry that is stabilized by van der Waals interactions. These structures might be discovered as anhydrous MgB12H12 in high pressure experiments, avoiding the amorphous state at ambient pressures. pl_PL.UTF-8
dc.language.iso eng pl_PL.UTF-8
dc.publisher Physical Chemistry Chemical Physics pl_PL.UTF-8
dc.rights Uznanie autorstwa 4.0 Międzynarodowe *
dc.rights.uri *
dc.title Theoretical description of alkali metal closo-boranes – towards the crystal structure of MgB12H12 pl_PL.UTF-8
dc.type Article pl_PL.UTF-8
dc.identifier.doi 10.1039/C8CP02371A

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Uznanie autorstwa 4.0 Międzynarodowe Except where otherwise noted, this item's license is described as Uznanie autorstwa 4.0 Międzynarodowe