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使用密度函数理论 (DFT) 研究LiF,LiCl和LiBr的结构和红外光谱

Katarzyna Chruszcz-Lipska¹, Elżbieta Szostak², Krzysztof Kazimierz Zborowski²

¹Faculty of Drilling, Oil and Gas, AGH University of Science and Technology, Mickiewicza 30 Ave., 30-059 Kraków, Poland.

Materials (Basel, Switzerland)

|August 12, 2023

概括

这项研究使用密度函数理论来研究化 (LiF,LiCl,LiBr) 的晶体结构和红外光谱. 理论计算与实验数据进行了比较,以确保准确性.

科学领域:

固态化学固态化学
计算材料科学计算材料科学
频谱学是一种光谱学.

背景情况:

了解性金属化物的晶体结构和特性在材料科学中至关重要.
化物 (LiF,LiCl,LiBr) 是重要的离子化合物,具有各种应用.
之前的研究可能缺乏全面的理论和实验光谱数据.

研究的目的:

使用密度函数理论 (DFT) 研究无水化 (LiF),化 (LiCl) 和化 (LiBr) 的晶体结构.
为了计算这些化的理论晶格参数和电荷分布.
首次计算LiF,LiCl和LiBr的理论红外 (IR) 光谱,并与实验测量进行比较.

主要方法:

使用密度函数理论 (DFT),使用B3LYP函数和6-31+g*基础集.
采用了125原子模型来模拟无水LiF,LiCl和LiBr的晶体结构.
进行远红外 (FIR) 试验光谱测量以进行比较.

主要成果:

确定了LiF,LiCl和LiBr的理论晶格参数和电荷分布.
成功计算了这些化的理论红外光谱.
通过比较本研究和现有文献中的实验FIR光谱,验证了理论发现.

结论:

DFT/B3LYP/6-31+g*方法为化的晶体结构和红外光谱提供了准确的理论预测.
这项研究为LiF,LiCl和LiBr提供了新的,首次的理论红外光谱,得到实验验证的支持.
这项工作通过结合计算和实验技术,增强对化性质的理解.

关键词:

在ATP的电荷分配中,ATP的电荷分配 DFT计算方法的计算方法远红外光谱学远红外光谱学合金化物:LiF,LiCl,LiBr 这三种化物.

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