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
- This article is part of the themed collection: Australia-India Joint Symposium on Smart Nanomaterials