First principle study of a bimolecular thin film on Ag(1Â 1Â 1) surface

The formation of melamine-PTCDI bimolecular networks deposited on Ag(1 1 1) is studied by means of first principle calculations. Emphasis is placed on the interplay of the inter-molecular hydrogen bonds and the molecule-substrate contacts. Our simulations show rather strong distortions of the adsorbed molecules near the contact points due to the influence the hydrogen bonds. Despite this, the charge transfer from the substrate to a PTCDI molecule remains almost the same (0.9 e−) as obtained for an isolated PTCDI molecule. A detailed analysis of the topological features of the electronic density reveals that the charge transfer modifies the two types of hydrogen bonds in opposite ways, weakening the central bond and strengthening the two lateral ones, while roughly keeping a constant binding energy. Altogether, the influence of the substrate on the molecular network is proved to be weak.