Theoretical and computational studies of nano-structures and nanomaterials

Abstract

Theoretical analysis and computer simulations have proven to be cost-effective and powerful tools in scientific studies of materials, particularly at nano-scale where synthesis of nano-structures, interpretation of their observed character and exploration of new structures are not always straightforward. We present here fundamental principles of techniques used today for computational simulations of materials, their capabilities and limitations. We then illustrate efficacy of such studies through review of their applications to nano-structures of oxide materials, carbon and boron nitride based nano-tubes and mechanical behavior of nano-structured materials. We finally present a wish-list of new tools and augmentation of existing tools that would allow expansion of the range of applications of computer simulations to nano-structures and materials.