Conformational behavior of naphtho-merocyanine dimers on Au(111)

Thin film growth of molecules on substrates are governed by the convolution inter-molecular forces and template-adsorbate interactions. Often initial dimer formation plays a crucial role in outcome molecular structure surface. Here, behavior naphtho-merocyanine an Au(111) substrate was investigated using computational chemistry methods Scanning Tunneling Microscopy. The experiments show strong preference merocyanine molecules. Topographical measurements used to identify two distinguished configurations, elongated/oval compact/rectangular dimer. With addition calculations including Density Functional Theory (DFT) Molecular Mechanics AMBER 3 force field, these configurations specific conformers, namely CTC CTT, could be identified. Intermolecular binding energy performed. This is first step understanding possible island/thin subsequently pathways toward switching spiropyran this substrate.