High throughput theory and simulation of nanomaterials: exploring the stability and electronic properties of nanographene

Abstract

As the level of complexity of nanoscale materials increases, new methods for quantifying accurate structure–property relationships must be found. The addition of more structural degrees of freedom can represent significant challenges to conventional experiments, but serves only to increase the total number of calculations needed in virtual experiments. By combining a combinatorial approach with electronic structure simulations it is possible to rapidly sample a large configuration space with atomic level precision. These techniques have been used here to explore the electronic properties of graphene quantum dots, and show that the energy of the Fermi level is extremely sensitive to the length of edges in the zigzag direction. This would not have been apparent from experiments unless samples could be prepared with atomic level resolution.