Electrides explained
نویسندگان
چکیده
منابع مشابه
Cavities and Channels in Electrides
The three-dimensional geometries of cavities and channels in four electrides are determined in detail with the aid of computer graphics methods. Previous theoretical and experimental studies support the view that electrons are trapped in cavities and interact through connecting channels. The magnetic coupling constants and the dimensionalities of the magnetic interactions are consistent in all ...
متن کاملDensity-functional description of electrides.
Electrides are a unique class of ionic solids in which the anions are stoichiometrically replaced by electrons localised within the crystal voids. There are only nine electrides with known crystal structures and their study represents a challenge for theory. A systematic investigation of their electronic structure is conducted using semilocal density-functional theory (DFT) in this article. The...
متن کاملElectrides and Their High-Pressure Chemistry
Recently, electrides were discovered in many systems (especially those containing alkali and alkali earth metals) at high pressures. An electride can be defined as an ionic compound where the role of an anion is played by a strongly localized electron density. High-pressure emergence of electrides is due to the Pauli expulsion of valence electrons from the core, while some electrides are better...
متن کاملOn the electrostatic nature of electrides.
The nature of electron localization in electrides is explored by examining their electrostatic features. Ab initio investigations of three experimentally synthesized and two theoretically modeled organic electrides are performed in order to unveil the characteristics of the trapped electron and to understand the reason for their low thermal stability. A single molecular unit of the electride ex...
متن کاملOn the existence and characterization of molecular electrides.
Electrides are ionic compounds thus far appearing in the solid state, where the anionic part is constituted by isolated electrons. We herein provide an unambiguous computational means to distinguish electrides from similar species, proving the existence of some electrides in the gas phase. We also put forward a recipe to design new electrides.
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ژورنال
عنوان ژورنال: Nature Chemistry
سال: 2015
ISSN: 1755-4330,1755-4349
DOI: 10.1038/nchem.2254