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首页> 外文期刊>Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties >Molecular dynamics study of Eu3+ in an aqueous solution: luminescence spectrum from simulated environments
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Molecular dynamics study of Eu3+ in an aqueous solution: luminescence spectrum from simulated environments

机译：水溶液中Eu3 +的分子动力学研究：来自模拟环境的发光光谱

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Because doping ions are mainly surrounded by solvent molecules in the early stages of sol-gel processing, the luminescence of rare-earth ions in such an environment is known to be very similar to that observed in aqueous solutions. Thus we performed a molecular dynamics simulation of the trivalent europium in aqueous solution in order to produce a statistical set of environments and to calculate the spectroscopic features thereof. From radial and angular ordering studies, the hydration number of EU3+ was found to be between eight and nine. The eight-hydrated configurations are nevertheless predominant and present a specific arrangement, according to the geometry of a square antiprism polyhedron. From the whole set of simulated configurations, we computed the ligand held parameters without considering any a priori symmetry. We then calculated the energy splitting of each J manifold and the transition probabilities from the D-5(0) emitting state. A simulated luminescent spectrum was finally obtained and compared with the experimental spectrum. In addition to overall good agreement, we were able to analyse the D-5(0) --> F-7(1) transition shape, which revealed a sensitive dependence on the local structure, and especially on the hydration number. [References: 21]
机译：由于在溶胶-凝胶加工的早期掺杂离子主要被溶剂分子包围，因此已知在这种环境下稀土离子的发光与水溶液中的发光非常相似。因此，我们对水溶液中的三价euro进行了分子动力学模拟，以产生一组统计环境并计算其光谱特征。根据径向和角序研究，发现EU3 +的水合数在8到9之间。然而，根据方形反棱镜多面体的几何形状，八水合构型占主导地位，并呈现出特定的排列方式。从整套模拟构型中，我们无需考虑任何先验对称性即可计算出配体保持的参数。然后，我们计算了每个J流形的能量分裂以及D-5（0）发射态的跃迁概率。最终获得了模拟的发光光谱，并将其与实验光谱进行了比较。除了总体上良好的一致性外，我们还能够分析D-5（0）-> F-7（1）的过渡形状，这揭示了对局部结构，尤其是对水合数的敏感依赖性。 [参考：21]

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