Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem

Journal Article · Mon Jun 01 00:00:00 EDT 1992 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.68.3315· OSTI ID:7294105

Wolf, D ^[1]

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1. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

Based on the manner in which large Coulomb terms with opposite signs cancel each other at long range, it is proposed that most ionic-crystal surfaces undergo a simple zero-temperature reconstruction, a prediction validated by computer simulation of surfaces in rocksalt-structured materials.

• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 7294105
• Journal Information: Physical Review Letters; (United States), Vol. 68:22; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SODIUM CHLORIDES
SURFACE PROPERTIES
COMPUTERIZED SIMULATION
COULOMB ENERGY
CRYSTAL STRUCTURE
DIPOLES
IONIC CRYSTALS
SUM RULES
TEMPERATURE ZERO K
ALKALI METAL COMPOUNDS
CHLORIDES
CHLORINE COMPOUNDS
CRYSTALS
ENERGY
EQUATIONS
HALIDES
HALOGEN COMPOUNDS
MULTIPOLES
SIMULATION
SODIUM COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies