LATTICE RELAXATION AND THERMAL EXPANSION AT NOBLE-GAS SURFACES: A MOLECULAR DYNAMICS AND LEED STUDY FOR KR(111)

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Abstract
Results on interlayer spacings and their temperature dependence at the Kr(111) surface obtained by molecular dynamics calculations using a realistic pair potential and by LEED experiments are reported. Both methods yield a lattice contraction at low temperatures and, furthermore, an enhanced thermal expansion at the surface.