Z. Akdeniz et al., A theoretical study of the stabilization of the (AlF5)(2-) complex anion by alkali counterions, Z NATURFO A, 54(10-11), 1999, pp. 575-578
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
We evaluate the relative stability of various states of coordination for th
e aluminium ion by fluorines in MnAlFn+3 microclusters, with M = Li, Na or
K and n = 2 or 3. The calculations use ionic model interactions which have
been adjusted and tested against experimental data and ab initio calculatio
ns on the (AlF4)(-) anion and on MAlF4 clusters. We confirm earlier results
showing that the fivefold (AlF5)(2-) anion is stabilized by the counterion
s and assess the sensitivity of this result to the details of the model as
well as the effect of alkali substitution. We evaluate the variation of the
breathing mode frequency of the complex anions in these clusters for compa
rison with Raman scattering data from liquid mixtures of AlF3 and MF in the
basic range of composition.