DFT study on mechanochemical bond breaking in COGEF and molecular dynamics simulations

We present a method for studying mechanochemical bond breaking (i.e. induced by the external mechanical force) by means of Molecular Dynamics simulations. The method is based on application of artificial force acting in desired direction particular atoms, which is known as the Steered Molecular Dynamics method. We have applied SMD formalism to the DFT Molecular Dynamics, opposite to classical force-field potential in original SMD method. We have applied this method to the example system consisting of silver cation coordinated by two imidazole rings in order to study the bond breaking phenomenon under the external force. Moreover, the method allowed us to evaluate the force necessary to break the bond and observe different phenomena accompanying the bond rupture such as stretching of the bond and changes in potential energy surface. Evaluated breaking force gives the results which are in good agreement with experimental value. We intend to use the method for other systems that we investigate experimentally in our group. Keywords: mechanochemistry; COGEF; Molecular Dynamics; artificial force; bond rupture