An ab initio density functional theory calculations on the K2YF5 crystal containing hydroxyl impurities

作者：Gallegos Cuellar A A^*; Licona Ibarra R; Rivas Silva J F; Flores Riveros A; Nieto J Azorin; Casco Vasquez J F

来源：Journal of Molecular Structure, 2013, 1051: 177-179.

DOI：10.1016/j.molstruc.2013.07.059

• Calculations with density of functional theory
• Theoretical modeling of the infrared spectrum
• Models where OH impurities are substitutionally introduced

High frequency absorption spectral lines not matching any of the chemical constituents were observed while analyzing the infrared experimental spectrum of a K2YF5:Tb+3 sample. We ascribe these lines to the presence of impurities that inadvertently contaminated the crystal compound during synthesis, whose mass and electronegativity apparently indicate OH substitutional ions occupying fluorine sites. In this report we have performed ab initio calculations by means of a solid state computational code, applied to a model consisting of a potassium-yttrium-double fluoride structure where OH ion aggregates are introduced on F sites, which indeed confirm such assignment.

• 出版日期2013-11-5