A Quantum-Mechanical Calculation of the Surface Energy of Crystalline Lithium Fluoride
Abstract
A quantum-mechanical model for calculating the surface energy of a LiF crystal is described. This work is an extension of previous papers on the energies of the LiF crystal and molecule. A simple form of distortion is permitted in the surface region. The value of the surface energy of a {100} face obtained from these computations is 557-erg cm—2 at 0°K and is appreciably higher than results based on classical considerations.
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