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- W2897782504 endingPage "9391" @default.
- W2897782504 startingPage "9371" @default.
- W2897782504 abstract "Electrides are ionic substances in which the anionic species is stoichiometrically replaced with localized electrons that reside within crystal voids. Originally discovered in 1983, the past decade has seen a sharp rise in the number of known electride materials, most notably the isolation of the first air- and water-stable electride. As the presence of localized interstitial electrons cannot be directly detected experimentally, researchers have turned to density-functional theory (DFT) to discover new electrides. In this work, we survey eight common theoretical descriptors of electrides for their efficacy in identifying these materials. Illustrative examples are presented for all classes of electrides: organic, inorganic, 2D, elemental, and molecular electrides. In general, density-based descriptors such as the electron localization function (ELF) and localized-orbital locator (LOL) are shown to be the most consistently reliable. Limitations of DFT treatments of electrides are also discussed." @default.
- W2897782504 created "2018-10-26" @default.
- W2897782504 creator A5057923625 @default.
- W2897782504 creator A5082179258 @default.
- W2897782504 date "2018-10-19" @default.
- W2897782504 modified "2023-10-16" @default.
- W2897782504 title "Theoretical Descriptors of Electrides" @default.
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