Abstract
Very accurate electron structure factors measured by a significantly improved transmission electron diffraction technique for polycrystalline samples were used in a high-resolution quantitative study of the electrostatic potentials in LiF, NaF, and MgO crystals. The spatial electrostatic potential distribution was obtained using an analytical structural Κ-model adapted for electron diffraction. A topological analysis of the electrostatic potential, defining the features of the electrostatic field and the Coulomb force field in a crystal was developed. In addition to the topological analysis of the electron density, this approach provides a more complete description of the atomic interactions. The application of this approach to the characterization of bonding in a crystal has been demonstrated. The suitability of electron diffraction for determination of the core-electron binding energy is discussed.
Original language | English (US) |
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Pages (from-to) | 5068-5074 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry B |
Volume | 105 |
Issue number | 21 |
DOIs | |
State | Published - May 31 2002 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry