Pure and Applied Chemistry

Abstract: The recent rapid advances in nanotechnology, especially those based on molecules, are due in large part to our newly acquired abilities to measure and manipulate individual molecules and their assemblies. Among all the approaches for the study of single molecules, scanning tunneling microscopy (STM) is unique and powerful owing to its ability to accurately probe and control single molecules. High-resolution spatial imaging combined with scanning tunneling spectroscopy (STS) helps scientists investigate and resolve many chemical and physical problems at the molecular level. In this paper, we review our recent studies of single molecules and their assemblies by combining STM experiments and theoretical simulations based on the density functional theory (DFT).