ct5b00993_si_002.txt (433.72 kB)
Quantifying Electron Delocalization in Electrides
datasetposted on 2016-01-12, 00:00 authored by Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch
Electrides are ionic solids whose anions are electrons confined to crystal voids. We show that our electron delocalization range function EDR(r⃗;d), which quantifies the extent to which an electron at point r⃗ 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.