代价性或高价性结合:是否有和解的机会?
Matthias Wuttig1,2,3, Carl-Friedrich Schön1, Dasol Kim1
1I. Institute of Physics, Physics of Novel Materials, RWTH Aachen University, 52056, Aachen, Germany.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|December 7, 2023
概括
缺电子键,称为元价键,控制着诸如相变材料和拓绝缘体之类的材料. 这种由半充满带的p电子驱动的结合解释了它们独特的特性.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 量子化学 是一个量子化学.
背景情况:
- 一些固体,包括相变材料 (GeTe,Sb2Te3),拓绝缘体 (Bi2Se3) 和化矿石 (CsPbI3),表现出传统的结合模型 (离子,金属,共价) 无法解释的不寻常性质.
- 这些材料的特点是半充满的p波段,涉及电子定位和移位之间的平衡.
研究的目的:
- 研究这些非常规固体中的结合机制.
- 澄清量子化学键描述器的作用,并解决关于缺电子 (元价) 与富电子 (高价) 键的分歧.
主要方法:
- 分析像XeF2 (富电子) 和GeTe (缺乏电子) 这样的代表性材料中的结合.
- 专注于p电子与s电子对结合的贡献.
主要成果:
- 独立于量子化学方法,电子缺陷键被发现在研究的固体中占主导地位.
- 在XeF2和GeTe中,p电子是结合的主要驱动力,s电子起到较小的作用.
- 尽管在p电子结合中存在相似之处,但缺乏电子的晶体的特性与分子晶体有很大的不同.
结论:
- 阶段变化材料和相关固体的独特性质来自于半充满的债券的扩展系统.
- 术语"metavalent结合"是适当的和必要的,以描述这种独特的结合机制.
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