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

W. Ebert; H. H. Kung

doi:10.1016/0039-6028(85)90420-0

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

W. Ebert, H. H. Kung^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

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 language	English (US)
Pages (from-to)	313-326
Number of pages	14
Journal	Surface Science
Volume	155
Issue number	1
DOIs	https://doi.org/10.1016/0039-6028(85)90420-0
State	Published - Jun 1 1985

Funding

Support of this work by the Northwestern University Materials Research Center supported by NSF grant DMR 82-16972 is gratefully acknowledged.

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(85)90420-0

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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), (02{\=1}), 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.",

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note = "Funding Information: Support of this work by the Northwestern University Materials Research Center supported by NSF grant DMR 82-16972 is gratefully acknowledged.",

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AU - Ebert, W.

AU - Kung, H. H.

N1 - Funding Information: Support of this work by the Northwestern University Materials Research Center supported by NSF grant DMR 82-16972 is gratefully acknowledged.

PY - 1985/6/1

Y1 - 1985/6/1

N2 - 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.

AB - 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.

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

Abstract

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