Computational intelligent design of 2D nanostructures based on carbon

The paper describes an application of the hybrid intelligent algorithm to optimal searching for new, stable atomic arrangements of 2D graphene-like carbon lattices. The proposed approach combines the parallel evolutionary algorithm and the conjugated-gradient optimization technique. The main goal is to find stable arrangements of carbon atoms under certain imposed conditions such as density, shape and size of the unit cell and also predefined mechanical properties. The nanostructure is considered a discrete atomic model and interactions between atoms are modeled using the AIREBO potential, especially developed for carbon. The parallel approach is used in computations. Validation of the obtained results and examples of new models of the new grapheme-like materials are presented.