第一个原则定义了分子和固体中的离子性和共价性
Vladimir I Anisimov1,2,3, Artem R Oganov2, Dmitry M Korotin1,2
1M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg 620137, Russia.
研究人员开发了一种新的通用方法,使用Wannier函数来定义化学键的电离性和协同性. 这种方法提供了可靠的结果,并解释了诸如化 (BP) 等结合异常.
科学领域:
- * 固态化学和凝聚物质物理学.
- * 量子化学和材料科学.
背景情况:
- * 定义化学键中的离子性,共价性和原子电荷是基本的,但具有挑战性,不同方法的结果各不相同.
- * 现有的方法缺乏这些概念的普遍适用,物理基础的框架.
研究的目的:
- * 开发一种通用的,以第一原则为基础的形式主义来定义化学键的电离性,共价性和凝聚力的能量分解.
- *为粘合性质提供数量稳健和化学直观的结果.
- * 解释在化 (BP) 等材料中观察到的异常结合特性.
主要方法:
- * 基于瓦尼耶函数与原子轨道对称性的形式主义的发展.
- * 应用第一原则计算来确定结合性质.
- * 介绍了一个简单的模型,包括原子轨道能量,协调数和轨道重叠.
主要成果:
- * 一种新的非实证方法,用于计算有效的原子电荷和键性 (离子/共价).
- * 结实且化学一致的结果与传统的化学理解一致.
- * 鉴定化中异常电荷 (+0.68在P上, -0.68在B上),用Zintl-Klemm原理解释.
结论:
- * 开发的万尼尔函数形式主义为化学结合概念提供了一种通用和基于物理的方法.
- *该方法成功解释了结合异常,并提供了准确的定量预测.
- *简单的模型有效地捕捉了控制各种材料中化学结合的基本物理.
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