Adsorption Site-Dependent Vibration Properties: Surface Alloy and Monolayer Cu (111)–3Li

The paper studies theoretically of the dependence of the structural and vibrational properties of the Li–Cu surface alloy and Li adlayer with the 1.2 ML Li–(2 × 2)–Cu(111) structure on the adsorption sites. The equilibrium atomic configuration, frequency, and polarization of the vibrational modes as well as the local density of phonon states have been calculated. All calculations were performed using the interatomic potentials obtained by the embedded atom method. The data obtained on the structural parameters are in agreement with the available experimental data.