Electrostatic energy of vacancy formation in crystals of polar molecules

R. W. Munn

    Research output: Contribution to journalArticlepeer-review

    Abstract

    An exact expression is derived for the electrostatic energy of a crystal of polar polarizable molecules containing an unrelaxed vacancy. The energy exceeds twice the electrostatic binding energy per molecule L by a polarization energy term, when changes in dielectric response due to the vacancy are ignored. The electrostatic energy of a molecule at a crystal surface is estimated from surface and bulk polarization energy measurements. It can be as high as 1.5 L. making the electrostatic energy of vacancy formation significantly less than L. the value for non-polarizable molecules. This may help to explain anomalous results for certain plastic crystals.

    Original languageEnglish
    Pages (from-to)301-305
    Number of pages5
    JournalChemical Physics
    Volume74
    Issue number3
    DOIs
    Publication statusPublished - 1 Feb 1983

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