A combined molecular-dynamics density-functional simulation of concentrated Kx(KCl)1-x solutions with x0.11 has been performed. Bipolaronic structures where two spin-paired electrons are trapped in the same liquid cavity are seen to be a characteristic feature of this mixture. The bipolarons exhibit a tendency to clustering. At x0.11 the bipolaronic clusters tend to have an elongated percolating structure which leads to metallic behavior. Our findings are in good agreement with available experimental information.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics