The journal of physical chemistry. A
Using Topology to Predict Electrides in the Solid State.
Stefano Racioppi, Eva Zurek
Published: 202510.1021/acs.jpca.5c05317
Abstract
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with direct interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria derived from…
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