压力诱导六倍协调较轻的Pnictides和三化物
Pranab Gain1, Soumya Mondal1, Ayan Datta1
1School of Chemical Sciences Indian Association for the Cultivation of Science, 2 A and 2B Raja S. C. Mullick Road, Jadavpur, 700032, Kolkata, West Bengal, India.
在压力下,三化物 (PI3) 和三化物 (AsI3) 转化为六个协调的单临床相. 这项研究揭示了压力诱导的电子变化,使更轻的pnictide iodides具有更高的协调能力.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学计算化学
背景情况:
- 化 (XI3) 通常在环境条件下表现出三角形结构.
- 由于离子特性和相对论效应,更重的化物如SbI3和BiI3表现出六坐标结构.
- 了解压力诱导的结构转变对于在极端条件下的材料至关重要.
研究的目的:
- 在高压下研究PI3和ASI3的结构,电子和结合行为.
- 探索压力诱导的结构转变和协调变化的机制.
- 为了比较较轻的pnictide iodides与更重的类型的高压行为.
主要方法:
- 使用进化算法与第一原则密度函数理论 (DFT) 计算相结合.
- 分析了结构过渡,电子性质和化学结合.
- 利用电子定位函数 (ELF) 和状态密度 (DOS) 来理解协调变化.
主要成果:
- PI3和AsI3分别在6GPa和2GPa时从三角形转变为六协调的单临床 (C2/m) 阶段.
- 这些高压相稳定到10 GPa (PI3) 和12 GPa (AsI3).
- 观察到的结构类似于环境八面体BiI3配置,由压力诱导的单对电子反应驱动.
结论:
- 压力可以诱导更高的六倍协调在较轻的皮尼克酸 (PI3,AsI3),类似于更重的化合物.
- 单对电子反应性在促进这些压力诱导的立体化学转换方面发挥着关键作用.
- 计算方法有效地预测和解释这些复杂的高压现象.
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