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Localization, hopping, and diffusion of electrons in molten salts
Abstract
The electronic states and dynamical properties of dilute liquid K-KCl solutions are studied by simultaneous integration of the coupled time-dependent Schr\"odinger 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 \ensuremath{\simeq}3\ifmmode\times\else\texttimes\fi{}${10}^{12}$ ${\mathrm{s}}^{\mathrm{\ensuremath{-}}1}$. The optical excitation spectrum and the electron diffusion coefficient are calculated and found to be in agreement with the experimental data.
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Citations
Cited by
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Salt melt synthesis of ceramics, semiconductors and carbon nanostructures
Liu, X., Fechler, N., & Antonietti, M. (2013) · Chemical Society Reviews · doi:10.1039/c3cs60159e · Cited by 688
Barnett, R. N., & Landman, U. (1993) · Physical Review B · doi:10.1103/physrevb.48.2081 · Cited by 629
Metadata
- Authors
- Selloni, A., Carnevali, P., Car, R., & Parrinello, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1987-08-17
- Volume
- 59
- Issue
- 7
- Pages
- 823-826
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2006019045
- Cited by
- 179
- References
- 0
- FWCI
- 21.27
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Localization, hopping, and diffusion of electrons in molten salts. https://app.cochat.ai/papers/10.1103/physrevlett.59.823
- The paper
- Selloni, A., Carnevali, P., Car, R., & Parrinello, M. (1987). Localization, hopping, and diffusion of electrons in molten salts. Physical Review Letters. https://doi.org/10.1103/physrevlett.59.823
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