A first-principles investigation of surface oxidation of lithium in the slab model

Abstract

The slab model has been applied for investigation of interaction of oxygen atoms with (100) lith ium surface. The geometry and electron structure for Li(100) surface and O/Li(100) systems have been deter mined using the CRYSTAL09 software. Parameters of atomic structure, energy, state densities, charge distri butions, overlap populations and atomic charges have been calculated. It has been established that the most energetically favorable positions of oxygen correspond to oxide Li 2 O.