Quantum-Size Effects in Ultra-Thin Gold Films on Pt(111) Surface

Abstract

We calculate, within the density-functional theory, the atomic and electronic structure of the clean Pt(111) and Au(111) surfaces and the nML-Au/Pt(111) systems with n varying from one to three. The effect of the spin–orbital interaction was taken into account. Several new electronic states with strong localization in the surface region were found and discussed in the case of clean surfaces. The Au adlayers introduce numerous quantum well states in the energy regions corresponding to the projected bulk band continuum of Au(111). Moreover, the presence of states resembling the true Au(111) surface states can be detected at n = 2 and 3. The Au/Pd interface states are found as well. In nML-Au/Pt(111), the calculated work function presents a small variation with a variation of the number of the Au atomic layer. Nevertheless, the effect is significantly smaller in comparison to the s-p metals.