First-principles study of the coverage dependence of the electronic structure of alkali-metal-metal surfaces: Na on Al(001)

Abstract

Coverage ($\Theta$) dependence of the electronic structure of alkali-metal adatoms on a metal surface is studied by a first-principles method, treating both the adatom and substrate [Al(001)] as discrete atoms. The analyses of the charge redistribution, depolarization field, and adatom valence states as well as bond-order and dipole densities as a function of one-electron energy suggest that adatom polarization due to the hybridization of adatom and substrate states plays an important role for $\Theta$ dependence of the adatom-induced dipole moment.