CAREER: Role of Symmetry in the Properties of Nanostructures: A First Principles Approach

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

This Faculty Early Career Development (CAREER) program will develop an inexpensive high-fidelity computational framework for the accelerated discovery of nanostructures with unprecedented properties that can be tailored to technological applications. Nanostructures can be defined as structures which possess at least one dimension in the nanometer range. The remarkable properties displayed by such systems have resulted in the revolutionary field of nanotechnology, whose potential applications include the efficient production and storage of renewable energy; diagnosis and cure of terminal illnesses; effective purification processes; and synthesis of new materials with high strength to weight ratio. The capability to design nanostructures with enhanced properties that are well suited to such applications is of particular importance. However, the astronomically large number of nanostructure configurations and compositions makes a systematic search impractical. Therefore, current experimental and computational techniques typically rely on empirical insight, which makes the process lengthy, expensive and susceptible to failure. The integrated educational objective is to incorporate multi-disciplinary nanoscience/nanotechnology related curriculum into the K-12, undergraduate and graduate education. The symmetry of nanostructures, either intact or broken, plays a key role in determining their extraordinary properties. Towards the goal of understanding and utilizing this dependence, a novel real-space, symmetry-adapted formulation and massively parallel implementation of ab-initio Density Functional Theory will be developed. The compatibility of this formulation with all the symmetry groups will result in a tremendous reduction in the computational cost, thereby enabling the accurate characterization of nanostructures that are three orders of magnitude larger in size than those currently feasible. Additionally, the developed formulation will enable the systematic discovery of new nanostructures with esoteric properties by allowing for an efficient parametrization of the configurational space of nanostructures using symmetry. The applications to be studied include nanoscale flexoelectricity, which will provide new understanding into the nature and strength of the coupling between polarization and strain gradients; phase transformation of the tail sheath in the bacteriophage T4 virus, which will provide significant insights into the structure and creation of viruses; and search for new nanostructures that display unique phenomena by virtue of a linear dispersion relation. Overall, the proposed research represents a paradigm shift from the conventional view that crystal unit cells with translational symmetry are the fundamental building blocks.