Solvation of Y{3+} ions in hydrofluoric acid: A quantum chemical investigationZupan, Hana (Avtor) Urbič, Tomaž (Mentor) DFTgeochemical twinshydrofluoric acidyttrium clusterhydrogen bondIn the present work, density functional theory (DFT) is used to study interactions of Y{3+} with mixtures of water and hydrogen fluoride. Binding energy differences in yttrium clusters are found to be well explained by four parameters: (1) the number of atoms, (2) the water/HF ratio, (3) the coordination number and (4) the number of hydrogen bonds with water as a hydrogen acceptor and HF as a hydrogen donor. The study of Y{3+} behaviour in such solutions is the first step to understanding of separation of geochemical twin ions Y{3+} and Ho{3+} in minerals with high fluoride content.20202020-09-18 14:20:00Diplomsko delo/naloga120372VisID: 6240COBISS_ID: 34120963sl