杂多酸型离子液体杂化材料的第一性原理研究

构建了三种同系杂多酸型离子液体模型，随后用密度泛函理论分析并讨论了它们微观结构、结合能、载流子有效质量.结果表明杂多酸的取代配位原子数目会对杂化物的性质产生较大影响.在钼取代的磷钨酸中，当钼取代数目低时，杂化物载流子有效质量较低，呈较强的导电性.高钼取代数时载流子的相对质量较大，因此传输阻力增大，其导电性于低钼取代数目的杂化物.以此对所合成材料的性质进行预测与验证，为以后合成、分析这类物质提供理论依据和指导作用.

First-principles study of heteropoly acid ionic liquid hybrid materials

Three isotropic heteropoly acid ionic liquid models were constructed, and their microstructure, binding energy and carrier effective mass were analyzed and discussed in the framework of density functional theory by first principles. The results show that the number of substituted coordination atoms of heteropoly acid has a great influence on the properties of the compound. In molybdenum-substituted phosphotungstic acid, when the number of molybdenum-substituted phosphotungstic acid is low, the effective mass of the hybrid carrier is low and the conductivity is strong. With high molybdenum substitution number, the carrier''s relative mass is larger, so the transmission resistance increases, and its conductivity is better than that of the complexes with low molybdenum substitution number. This paper predicts and verifies the properties of the synthesized materials, and provides theoretical basis and guidance for the synthesis and analysis of this kind of materials in the future.