Evaluation of the electrostatic potential at the surface of an ionic solid

W. Ebert, Harold H Kung

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A method to evaluate the electrostatic potential at and near the surface of a semi-infinite ionic solid is presented. It utilizes the Ewald equation for an infinite crystal and Parry's extension of the Ewald equation for an infinite slab. The method was applied to calculate the potentials at the (100), (110), (021̄), and the (111) surfaces of NaCl. Results for the nonpolar (100) and (110) surfaces agree with results by other methods. Results for the polar (111) surface differ from results of slab calculations. The difference is thought to be due to the presence of a second surface in the slab calculations. Its application to a relaxed surface is also demonstrated.

Original languageEnglish
Pages (from-to)313-326
Number of pages14
JournalSurface Science
Volume155
Issue number1
DOIs
Publication statusPublished - Jun 1 1985

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

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