Surfaces: Identifying Multiple Configurations of Complex Molecules on Metal Surfaces (Small 6/2012)

The image features a method for determining molecular configurations in motion, which combines time-resolved tunneling spectroscopy and density functional theory (DFT) calculations. It has been successfully applied to two typical molecular systems, tetra-tert-butyl zinc phthalocyanine and iron phthalocyanine, with molecular rotation and lateral diffusion on the Au(111) surface. The energy differences between the molecular configurations were experimentally obtained, and the configurations were identified with the help of DFT-based calculations. The method has potential applications in catalysis and in the development of effective diffusion calculation theory for complex molecular systems. Additional state-of-the-art techniques to determine molecular configurations in motion are described in the following review.