PROBABILITY OF TRIVALENT MOLYBDENUM (D3) SPIN CROSSOVER IN HEXAGONAL PHASE NAYF4 NANOCRYSTALS

摘要

Spin crossover (SOC) describes the spin state transition of the transition metal (TM) ion in complex induced by external influences such as temperature, pressure, light irradiation or a magnetic field changes the electronic and magnetic properties of these materials, which widely applied in semiconductor spintronics device, spinbased luminescence, information storage4, artificial photosynthesis, and etc. the SCO phenomenon is typically observed in first-row TM complexes having d4-d7 electron configurations. In this research, a density functional theory (DFT) approach is implemented in investigation of Mo(III) doped hexagonal (β)-NaYF4 nanocrystals10,11 at different doping concentrations in order to explore the probable spin states variance. The simulated results may indicate the probability of SCO. In comparison, chromium, in the same subgroup with molybdenum, doped in the same materials in trivalent ion form was studied as well.