Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective†
Florian Thöle,Liwen F. Wan,David Prendergast
Physical Chemistry Chemical Physics Pub Date : 08/12/2015 00:00:00 , DOI:10.1039/C5CP03046C
Abstract

We re-examine the electronic response of the Chevrel phase Mo6S8 upon Mg intercalation. The ground state Mo6S8 is metallic and exhibits strongly localized electronic screening of Mg2+ ions. This localized screening cloud effectively shields the 2+ charge carried by Mg ions on the length scale of one unit cell and facilitates Mg ion diffusion.

Graphical abstract: Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective