Electron localizability approach

The application of the electron localizability approach allows for studying details of the atomic interactions in intermetalhc clathrates. This may contribute to the understanding of structural features which cannot be achieved within the Zintl— Klemm concept. Another, from chemical point important, outcome of the electron localizabUity approach is the electron-locahzabihty-based oxidation number (ELIBON [77]) which is the real-space equivalent of the traditional oxidation numbers. Apphcation of oxidation numbers on intermetaUic clathrates allows for new ways of understanding of experimentally observed clathrate compositions and for novel redox routes for their preparation. 

The definition of the electron localizability indicator (ELI) of Kohout was based on a different approach (inspired by Savin s suggestion [47] of a breathing sphere enclosing constant charge as well as Bader s proposition of correlation of electronic motion [9]). For ELI, first the whole space is partitioned at once into nonoverlapping compact regirais (called micro-cells) enclosing a fixed electron... 

An interesting choice for the control function is, among others [25, 81], the electron pair density (respectively a specific part of it). Then, the rnRSP describes microcells enclosing fixed pair population. The procedure in which the distribution of certain variant of populations (e.g., the electronic charges) is determined over micro-cells controlled by (fixed) value of another population variant (e.g., electron pair population) is termed the restricted populations approach [68]. The electron localizability indicator ELI-D is a quasi-continuous rescaled distribution of charges over micro-cells enclosing fixed amount cod of electron pairs ... 

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