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• W2235931494 endingPage "91" @default.
• W2235931494 startingPage "79" @default.
• W2235931494 abstract "Electrides are ionic solids whose anions are electrons confined to crystal voids. We show that our electron delocalization range function EDR(r;d), which quantifies the extent to which an electron at point r in a calculated wave function delocalizes over distance d, provides useful insights into electrides. The EDR quantifies the characteristic delocalization length of electride electrons and provides a chemically intuitive real-space picture of the electrons' distribution. It also gives a potential diagnostic for whether a given formula unit will form a solid electride at ambient pressure, quantifies the effects of electron-electron correlation on confined electrons' interactions, and highlights analogies between covalent bonding and the interaction of interstitial quasi-atoms in high-pressure electrides. These results motivate adding the EDR to the toolbox of theoretical methods applied to electrides." @default.
• W2235931494 created "2016-06-24" @default.
• W2235931494 creator A5023929087 @default.
• W2235931494 creator A5025938207 @default.
• W2235931494 creator A5069619578 @default.
• W2235931494 date "2015-12-10" @default.
• W2235931494 modified "2023-09-25" @default.
• W2235931494 title "Quantifying Electron Delocalization in Electrides" @default.
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