On 31st of October 2012 Manuela gave a seminar at the Chemistry Department of the University of Liverpool: “Self-assembly of flat organic molecules on gold (111) surface”.
We present a theoretical study of self-assembly of molecular networks based on organic molecules. We propose a systematic approach to building molecular superstructures based on the notion of binding sites. First, we identify all possible sites for hydrogen bonding between molecules. Then we form molecular pairs and larger structures using all possible combinations of these binding sites. In this way, we constructed all possible dimers, chains and 2D monolayers dimers and chains of organic molecules. The energies of these structures are calculated using the density-functional theory SIESTA code. The strength of hydrogen bonding in various molecular arrangements is analysed. The theoretically predicted monolayer structures are in very good agreement with the results of STM measurements. We also investigate the nature of interaction of molecules and superstructures with the gold substrate and analyse the alignment of networks with the Au(111) surface.