Mechanical and Structural Properties of Graphene-like Carbon Nitride Sheets

摘要

Carbon nitride-based nanostructures have attracted special attention (fromtheory and experiments) due to their remarkable electromechanical properties.In this work we have investigated the mechanical properties of somegraphene-like carbon nitride membranes through fully atomistic reactivemolecular dynamics simulations. We have analyzed three different structures ofthese CN families, the so-called graphene-based g-CN, triazine-based g-C3N4 andheptazine-based g-C3N4. The stretching dynamics of these membranes was studiedfor deformations along their two main axes and at three different temperatures:10K, 300K and 600K. We show that g-CN membranes have the lowest ultimatefracture strain value, followed by heptazine-based and triazine-based ones,respectively. This behavior can be explained in terms of their differences interms of density values, topologies and types of chemical bonds. The dependencyof the fracture patterns on the stretching directions is also discussed.