title: Quantifying Electron Delocalization in Electrides.
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.
authors.affiliation: Department of Chemistry, Texas Christian University , Fort Worth, Texas 76129, United States.
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko
authors.affiliation: Gaussian, Inc., 340 Quinnipiac Street Building 40, Wallingford, Connecticut 06492, United States.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Scalmani
authors.affiliation: Gaussian, Inc., 340 Quinnipiac Street Building 40, Wallingford, Connecticut 06492, United States.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch