Identifying Multiple Configurations of Complex Molecules on Metal Surfaces

Experimental identification of molecular configurations in diffusion processes of large complex molecules has been a demanding topic in the field of molecular construction at solid surfaces. Such identification is needed in order to control the self-assembly process and the properties and configurations of the resulting structures. This paper provides an overview of state-of-the-art techniques for identification of molecular configurations in motion. First, a brief introduction to the conventional tools is presented, for example, low-energy electron diffraction and IR/Raman spectroscopy. Second, currently used techniques, scanning probe microscopy, and its application in molecular configuration identification are reviewed. In the last part, a methodology combining time-resolved tunneling spectroscopy and density functional theory calculation is reviewed in detail; this strategy has been successfully applied to two typical molecular systems, (t-Bu)4-ZnPc and FePc (where Pc is phthalocyanine), with molecular rotation and laterial diffusion on the Au(111) surface.