Reconstruction of the second layer of Ag on Pt(111)
arXiv:0810.2801 · doi:10.1103/PhysRevB.79.085409
Abstract
The reconstruction of an Ag monolayer on Ag/Pt(111) is analyzed theoretically, employing a vertically extended Frenkel-Kontorova model whose parameters are derived from density functional theory. Energy minimization is carried out using simulated quantum annealing techniques. Our results are compatible with the STM experiments, where a striped pattern is initially found which transforms into a triangular reconstruction upon annealing. In our model we recognize the first structure as a metastable state, while the second one is the true energy minimum.