Ab inito exploration of nanocars as potential corrosion inhibitors

With the intent to search for new unexplored potential inhibitors - a series of newly synthesized NanoCars possessing a permanent dipole moment that makes them able for a controlled surface movement (by electric field gradient from a scanning probe microscopy tip) is ab initio explored as corrosion inhibitors. The adsorption of the NanoCars onto Fe (110) surface was assessed using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD). The acquired results offered molecular level details about the adsorption ability, adsorption centers, geometry, and adsorption energetics of NanoCars onto the Fe(1 1 0) interface.