Localization, hopping, and diffusion of electrons in molten salts

Annabella Selloni, P. Carnevali, Roberto Car, M. Parrinello

Research output: Contribution to journalArticle

148 Scopus citations

Abstract

The electronic states and dynamical properties of dilute liquid K-KCl solutions are studied by simultaneous integration of the coupled time-dependent Schrödinger equation for the excess electrons and classical equations of motion for the ions. Excess electrons are found to spend most of their time in localized F-center states, whose size and shape can fluctuate significantly. Transport is mostly due to jumps between localized states, with a jumping rate 3×1012 s-1. The optical excitation spectrum and the electron diffusion coefficient are calculated and found to be in agreement with the experimental data.

Original languageEnglish (US)
Pages (from-to)823-826
Number of pages4
JournalPhysical review letters
Volume59
Issue number7
DOIs
StatePublished - Jan 1 1987

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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