【摘要】 使用分子动力学方法,研究了NaF—CaF₂熔盐体系给出了体系各离子间的偶对分布函数和各种健角几率分布,并在此基础上讨论了体系中的桥和络合模拟结果表明,Ca²⁺离子周围的F^-离子未形成四面体配位,出现象CaF₄^2-这样小的络合原子团的可能性不大Ca²⁺离子周围F^-离子排布的一种可能的结构是3个Ca²⁺离子通过F^-离子桥联成一个正三角形,正三角形中心上下各有一个F^-离子,每个Ca²⁺离子在三角形外侧还各有2个F^-离子更多还原

【Abstract】 The molten NaF-CaF₂ system has been studied by molecular dynamicssimulation. The pair correlation functions between cations and anionsand the bond angle dis-tributions of cation and anion triplets have beenobtained. The bridging and complexing in thesystem are discussedbased on the pair correlation functions and bond angle distributions.Theresults simulated show that the F^- ions around Ca²⁺ ion do not form tetrahedroncoordination, so that some of small complexing clusters such as CaF₄^2- are hardly found. Apossible structure of F^-; ions around Ca²⁺ ions is that three Ca²⁺ ions consistute an equilat-eral triangle through three Ca-F-Ca bridges and two F^- ions are located over and under thecenter of the right triangle, respectively. Meanwhile, on the outside of the triangle, everyCa²⁺ ion has another two F^- ions as its neighbor.更多还原