Kinetics of On-Surface Oligomer Formation Controlled by Concentration

Abstract

The concentration-in-control strategy is a versatile and powerful approach to construct a variety of low-dimensional nanostructures. However, little is known about the mechanistic aspects of the concentration-dependent formation of oligomers on the solid surface. In this study, we employ molecular dynamics simulation to give insight into the formation of oligomers, involving dimers and zigzag polymers, which are controlled upon adjusting kinetics via monomer concentrations. Our analyses indicate that concentration-dependent nucleation determines the size and topology of oligomers, and the correlation between reactions and diffusion of monomers significantly influences the crystallinity of oligomers. Our study suggests that a highly reversible reaction combined with rapid monomer diffusion can promote the crystalline quality of oligomers.