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

Literature Information

Publication Date 2018-10-02
DOI 10.1039/C8CP02371A
Impact Factor 3.676
Authors

Aristea E. Maniadaki, Zbigniew Łodziana


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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