论文标题
通过第一原理的共浮标三角形单元[boxf3-x] x-预测三元荧光的预测
Prediction of Ternary Fluorooxoborates with Coplanar Triangle Units [BOxF3-x]x- From First-Principles
论文作者
论文摘要
从第一原理预测获得了十个新的三元氟氧化剂结构。从计算模拟中发现了Coplanar对齐三角结构单元[BO2F] 2-和[BOF2] - 像[BO3] 3- 3-。我们确定了与位于桥接位点-b-f-b-的B原子相关的F原子的新的协调模式。此外，还附着一个具有[B4O4F4]分子单位的分子晶体。
Ten new ternary fluorooxoborate structures were obtained from first-principles prediction. Coplanar aligned triangle structure units [BO2F]2- and [BOF2]- like [BO3]3- in borates were found from the computational simulation. We identified new covalent coordination patterns of the F atom connected with the B atoms which are located in the bridging site, -B--F--B-. Besides, one molecular crystal with [B4O4F4] molecular unit was attached.
