Bipolarons in metal-metal halide solutions

E. S. Fois, Annabella Selloni, M. Parrinello, Roberto Car

Research output: Contribution to journalArticle

81 Scopus citations

Abstract

A novel molecular dynamics method is used to follow the adiabatic dynamics of two electrons solvated in molten KCl. The electrons are treated quantum mechanically within the local spin density approximation. A coupled set of Newtonian and time-dependent Schrödinger-like equations is used to describe the evolution of the ions and of the Kohn-Sham orbitals. We find that parallel spin electrons repel each other and form separate F-center-like states. Antiparallel spin electrons, instead, attract each other and coalesce into a single bipolaronic complex. The electrons sit mostly in an ionic cavity which is surrounded by cations. The diffusion of the bipolaron, while bound, occurs on an ionic time scale. However, dissociation processes occur during which the electrons can acquire a high mobility leading on average to a large electronic diffusion.

Original languageEnglish (US)
Pages (from-to)3268-3273
Number of pages6
JournalJournal of physical chemistry
Volume92
Issue number11
DOIs
StatePublished - Jan 1 1988

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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