Molecular dynamics computer simulation of thin alkali halide films possessing crystal–vacuum (110) interfaces

Abstract

A lamina model of the (110) face of the f.c.c. alkali halide crystals NaCl and KCl has been studied using the computer simulation technique of molecular dynamics. Contrary to expectation the model was quite stable at ≈ 300 K. The penetration of surface effects into the bulk is examined using the density profile in the direction perpendicular to the surface plane and layerwise resolutions of configurational energy, mean square amplitudes of vibration, velocity autocorrelation functions and their power spectra. Comparisons with similar calculations on the (100) faces of an f.c.c. alkali halide crystal are made.