Structure and binding site of acetate on Pd(1 1 1) determined using density functional theory and low energy electron diffraction

Acetate adsorbs on Pd(1 1 1) as a disordered overlayer. We have used a recently developed LEED I–V technique that allows the structure of disordered molecular overlayers to be examined to determine the structure of acetate adsorbed on Pd(1 1 1). Our experimental results are compared with plane-wave density functional theory calculations. The calculated and observed adsorption geometries are in excellent agreement.