A molecular dynamics study of the structures and dynamic properties of molten NaBeF3and Na2BeF4

Publisher Website
Google Scholar
Abstract
Molecular dynamics simulation (MD) has been performed for the molten systems NaBeF3 and Na2BeF4. The radial distribution curves derived by the MD are in good agreement with those obtained by X-ray diffraction. Three-dimensional structural information unobtainable from the experiments is presented. In both systems, most Be atoms are present at the centre of BeF4 tetrahedral units, as has already been inferred from various experiments. The framework structure of BeF2- 4 units predominates in NaBeF3, while it is decomposed in Na2BeF4. Some dynamic properties have also been calculated, and are compared, where possible, with the corresponding experimental data.