Quantifying Electron Delocalization in Electrides

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• 作者：Benjamin G. Janesko ; Giovanni Scalmani ; Michael J. Frisch
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：January 12, 2016
• 年：2016
• 卷：12
• 期：1
• 页码：79-91
• 全文大小：801K
• ISSN：1549-9626

文摘

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.