在高压下[Rb(18-crown-6)][SbCl6]晶体中的吸引力和排斥力
Eduard B Rusanov1, Michael D Wörle1, Maksym V Kovalenko1
1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 1-5/10, Zürich, 8093, Switzerland.
概括
[Rb(18-皇冠-6) ]][SbCl6]晶体的压缩显示出由于弱相互作用的低散量模量. 吸引力和排斥力控制着它在压力下的单元细胞变化,影响着Rb原子在皇冠以太中的定位.
科学领域:
- 固态化学 固态化学
- 材料科学是一种材料科学.
- 晶体学 晶体学是指结晶学.
背景情况:
- 了解压力下的晶体材料的机械性能对于材料设计至关重要.
- [Rb(18-皇冠-6)][SbCl6]是一种晶体材料,其潜在应用受其对外部刺激的结构反应的影响.
研究的目的:
- 在高压下研究[Rb(18-crown-6)][SbCl6]晶体的压缩行为.
- 为了确定单元细胞参数和原子位置的压力依赖变化.
- 阐明分子间力量在晶体压缩机制中的作用.
主要方法:
- 使用钻石细胞 (DAC) 进行了高压调查.
- 一种乙烯-异乙烯混合物作为传压介质.
- 单元细胞参数被分析为2.16GPa的施加压力的函数.
主要成果:
- 晶体表现出低压散体模量 (9.1 GPa),这是软材料的特征.
- 在研究的压力范围 (高达2.16GPa) 中没有观察到相变.
- 非线性单元细胞参数变化与降低H...Cl接触到0.73 GPa以下,增加在0.9 GPa以上的固体排斥,推动Rb原子转移有关.
结论:
- [Rb(18-crown-6)][SbCl6]的压缩是由吸引力 (分散力,静电力) 和排斥力 (固态力) 的平衡所决定的.
- 显著的空隙减少和Rb原子向皇冠以太中心的迁移发生在2.5GPa左右.
- 这种晶体作为理解压力诱导的结构变化的模型,由竞争的原子相互作用驱动.
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