Using theory and modelling to investigate shape at the nanoscale

Abstract

An emerging topic in computational and theoretical nanoscience is the study of shape at the nanoscale. Prediction of particle shape based on parameters such as composition, size and chemical environment has previously meant undertaking large numbers of independent simulations; individually examining sets of structures with desired shapes, while explicitly varying each physical parameter of interest. Thanks to a number of new analytical expressions, the need for such large data sets may be a thing of the past.