基于电子密度的共价,离子和金属固体的分类
Paula Mori-Sánchez1, A Martín Pendás, Víctor Luaña
1Department of Chemistry, Duke University, Box 90354, Durham, North Carolina 27708-0354, USA.
Journal of the American Chemical Society
|December 6, 2002
概括
我们引入了基于电子密度的三个新索引来分类晶体结合类型. 这些指数,平度,电荷转移和分子性,为理解固体中的化学键提供了一种新方法.
科学领域:
- 固态化学和材料科学 固态化学和材料科学
- 量子化学和计算材料科学.
背景情况:
- 晶体材料表现出各种各样的粘合类型,这对于它们的性能至关重要.
- 经典的分类方案,像van Arkel-Ketelaar图,为理解这些债券提供了一个框架.
- 晶体内的电子密度分布包含了关于化学键的全面信息.
研究的目的:
- 开发一种新的,定量方法来分类晶体结合类型.
- 建立一个基于电子密度易导出属性的分类系统.
- 将拟议的分类与已建立的模型比较,例如范阿克尔-凯特拉尔图.
主要方法:
- 计算三个不同的指数:平度,电荷转移和分子性.
- 这些指数的推导来自实验或理论电子密度数据.
- 索引的应用用于对各种晶体材料的粘合类型进行分类.
主要成果:
- 提出的三个指数 (平面度,电荷转移,分子量) 可以从电子密度中轻松获得.
- 从这些索引中获得的分类与已建立的范阿克尔-凯特拉尔图表非常相似.
- 这为结合分类提供了一种基于电子密度的强大方法.
结论:
- 电子密度是分类晶体结合的一个强有力的描述.
- 提出的平度,电荷转移和分子性指数为古典方法提供了定量和准确的替代方案.
- 这种方法有助于更深入地了解晶体固体中的化学结合.
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Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
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Molecular Solids
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Molecular Solids
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