Відома вчена у галузі органічної хімії Галина Вікторівна</p Різак у співпраці з одним з найавторитетніших в Україні колективів вчених-фізиків (Керівник - видатний вчений -фізик - Різак Василь Михайлович, професор, доктор фізико-математичних наук, Заслужений діяч науки і техніки України) опублікувала статтю "Structural, electronic and mechanical properties of alkali metal borates containing B4O9 polyanions: ab initio calculations using cluster models".
Стаття проіндексована у базі даних Scopus.
На фото: Різак Василь Михайлович
ABSTRACT
The structural diversity of alkali metal borates is impressive, as they can be built upon complex tridimensional structures known as fundamental building blocks (FBB), which are composed of BO3 and BO4 structural units.
In this study, universal cluster systems representing [B4O9]6− FBB balanced by alkali metal cations were subjected to benchmark ab initio calculations. Various exchange–correlation functionals (e.g. B3LYP, TPSSh, PBE0, PBEsol) and basis sets (6-31 + G*, TZV, def2-tzvp) were evaluated.
The hybrid PBE0 functional was found to be the best performing methods especially when connected with 6-31 + G*or def2-tzvp basis sets. A good agreement was found between calculated parameters using developed models (e.g. bond lengths, total DOS, HOMO–LUMO gaps) and available literature data for both Li2B4O7 and LiNaB4O7 crystals.
Substitution of lithium with heavier alkali metals (Li → Na → K) resulted in a decreasing HOMO–LUMO gap and increased average interatomic distances between the [B4O9]6− polyanions and cations of alkali metals in Me6B4O9 clusters (Me = Li, Na, K).
Mechanical properties were interpreted by analysing the density of electronic states and the total overlap population of the specific bond orbitals.
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