基于电子密度对共价固体、离子固体和金属固体的一种分类。
A classification of covalent, ionic, and metallic solids based on the electron density.
作者信息
Mori-Sánchez Paula, Pendás A Martín, Luaña Víctor
机构信息
Department of Chemistry, Duke University, Box 90354, Durham, North Carolina 27708-0354, USA.
出版信息
J Am Chem Soc. 2002 Dec 11;124(49):14721-3. doi: 10.1021/ja027708t.
PMID:12465984
Abstract
The electron density of crystals contains all of the information required to complete a classification of their bonding types. We propose here a set of three different indexes, flatness, charge transfer, and molecularity, easily obtained from the experimental or theoretical electron density, which give rise to a classification in close resemblance to the classical van Arkel-Ketelaar diagrams.
摘要
晶体的电子密度包含完成其键合类型分类所需的所有信息。我们在此提出一组三个不同的指标，即平面度、电荷转移和分子性，它们可轻松从实验或理论电子密度中获得，这会产生一种与经典范·阿克尔 - 凯泰拉尔图极为相似的分类。
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