Total-energy calculations from first principles have been made on a seven-a
tomic-layer slab of Mo(001) as a function of the in-plane lattice parameter
with full relaxation of the layer spacings. The energy minimum gives the e
quilibrium state of the slab, which contracts both in plane and out of plan
e between one and two per cent with respect to bulk. The energy changes und
er deformation from equilibrium are treated as strain energies and are fitt
ed to a composite elastic model consisting of two surface regions and a bul
k region, each with its structural and elastic parameters. These parameters
are evaluated in a separate calculation for the bulk region, so that subtr
acting the known bulk strain energies from the total strain energy permits
evaluation of the parameters of the surface region. Six deformations of the
slab around equilibrium give the six elastic constants of the tetragonal s
urface regions. The surface region material is about two atomic layers deep
, slightly prolate in its own equilibrium state, substantially elastically
anisotropic compared to cubic symmetry, stable, but considerably weaker ela
stically and closer to instability than bulk.