Semi-empirical simulations of F-center diffusion in KCl crystals

6533b82cfe1ef96bd128e9f2

RESEARCH PRODUCT

Semi-empirical simulations of F-center diffusion in KCl crystals

Anatoli I. Popov Anatoli I. Popov Eugene A. Kotomin Eugene A. Kotomin Maija M. Kuklja

subject

Diffusion transport F-Center Chemistry General Chemistry Activation energy Condensed Matter Physics Molecular physics Ion Computational chemistry Saddle point Atom General Materials Science Diffusion (business)Quantum

description

Abstract The semi-empirical method and 224 atom quantum clusters were used for calculating the activation energy for diffusion of cation and anion vacancies and F-centers in KCl crystals. The relevant activation energies of 1.19 eV, 1.44 eV and 1.64 eV, respectively agree well with the experimental data.

year	journal	country	edition	language
1997-01-01	Journal of Physics and Chemistry of Solids

https://doi.org/10.1016/s0022-3697(96)00096-0

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