<p>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 movements (by electric field gradient from a
scanning probe microscopy tip) are ab initio explored as corrosion
inhibitors. The adsorption of the NanoCars onto Fe (1 1 0) surface was assessed
using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular
Dynamics simulation (MD). The acquired results offered molecular level details
in relation to the adsorption ability, adsorption centers, geometry and
adsorption energetics of NanoCars onto the Fe(1 1 0) interface. </p>
Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors
