CALCULATIONS OF THICKNESS DEPENDENCIES IN THE PROPERTIES OF ULTRA-THIN FILMS

The linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) technique has been used over the past eight years, to study a number of ultra-thin film (UTF) systems. Unlike most first principles work in this field, this ongoing investigation focussed on the ground-state properties of UTFs at their equilibrium geometries, as opposed to simply using the UTFs to model some macroscopic system. A summary of the statUS of LCGTO-FF UTF work is presented with emphasis on the variation of properties as a function of film thickness. One of the more important findings is that the interplanar separation and binding of Li has not converged for a 5-layer UTF. This result calls into question all surface relaxation calculations in which only the outer one or two layers are allowed to relax.