PROPERTIES OF CNT-GNR INTERFACE THROUGH DFT SIMULATION

The orientation of interface between nanostructures has a major impact on their properties. In this work, mechanical properties of individual carbon nanotube and Graphene nanoribbon as well their interface is investigated through DFT simulation. Simulation tool `Virtual Nanolab' was used to perform the DFT simulation. Simulated result was used to produce Stress versus Strain curve to analyze the Young's Modulus and to compute how much pressure they can bear on the isolated and interface form. It is observed that there is a significant change of behavior according to the brittleness and ductility comparing with individual CNT and GNR. The orientation of nanotube and nanoribbon was also observed to have significant impact on mechanical properties of their interface. The simulated result was found consistent with previous theoretical and experimental reports.