Abstract
We develop a simple approach to investigate the stability of an organic adlayer on a gold surface in the presence of an external voltage. All atoms are treated explicitly, and there is no predefined bond connectivity between the metal and the organic phase so that molecules are able to slide on the surface. Three applications are discussed: the first considers the structure and energetics of the deposition of citric acid on Au(111). The second is the similar deposition of a porphyrin derivative. The third is the voltage dependent desorption of thiolate chains in self-assembled monolayers. Consistently, the energetics of the systems are driven by the stabilization of the organic adlayer through the bias-dependent charge transfer between metal and molecules. Comparison with experimental results is encouraging. For case 1, the experimental formation of ordered structures between 0.5 and 0.8 V is explained by an increased stability of the cell of 4 molecules and 512 gold atoms. Analogously, the formation in ...
Published Version
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