Simulation of Subnanometer Contrast in Dynamic Atomic Force Microscopy of Hydrophilic Alkanethiol Self-Assembled Monolayers in Water

Atomic resolution imaging of surfaces in liquid environments using atomic force microscopy (AFM) is challenging in terms of both reproducibility and measurement interpretation. To understand the origins of these challenges, we used molecular dynamics simulations of AFM on hydrophilic self-assembled monolayers (SAMs) in water. The force on the model AFM tip was calculated as a function of lateral and vertical position relative to the SAM surface. The contributions of the water and SAMs to the overall force were analyzed, and the former was correlated to the water density distribution. Then, dynamic AFM was modeled by oscillating the tip at a driving amplitude. It was found that the contrast between amplitudes at different lateral positions on the surface was dependent on the vertical position of the tip. Lastly, amplitude maps were produced for two vertical positions at constant height, and the ability to capture atomic resolution was related to the force on the tip. These results offer an explanation for the observed instability in atomic scale imaging using AFM and more generally provide insight into the contrast mechanisms of surface images obtained in liquid environments.