PERSISTENT QUANTUM-SIZE EFFECT IN ALUMINUM FILMS UP TO TWELVE ATOMS THICK

摘要

Total energies and work functions have been calculated for unrelaxed, free-standing Al(111) films, 1-12 layers thick, using the all-electron, full-potential linear combination of Gaussian-type orbitals-fitting-function technique. The work function exhibits a significant quantum-size effect (at least 0.1 eV) over the entire range of thickness considered. This result contradicts an old prediction that the work function of an Al(111) N-layer film will converge to within a few hundredths of an eV by N=6. The present result, which is consistent with earlier jellium calculations, demonstrates the risk of mistaking an accidental coincidence of work functions for two films, differing in thickness by one layer,for a true convergence with respect to thickness. The implications for thin-film calculations of surface properties are discussed. A linear fit to the film binding energy vs thickness is used to extract the Al(111) surface energy (0.45 eV) and the binding energy of bulk Al (4.06 eV). [References: 23]