Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron diffraction data

V. G. Tsirelson, A. S. Avilov, G. G. Lepeshov, A. K. Kulygin, J. Stahn, U. Pietsch, John Spence

Research output: Contribution to journalArticle

44 Scopus citations

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 languageEnglish (US)
Pages (from-to)5068-5074
Number of pages7
JournalJournal of Physical Chemistry B
Volume105
Issue number21
DOIs
StatePublished - May 31 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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