Center for Functional Nanomaterials Seminar

Computational Tools for Nanostructure Modeling

One-dimensional nanostructures such as inorganic nanowires and nanotubes represent potential materials for key components of future electronic, optoelectronic, and nanoelectromechanical systems. They will also serve as important model systems to demonstrate quantum-size effects in nanostructured materials. Understanding the properties of these nanostructures is essential to the development of devices based on their use. My presentation will principally discuss how computational approaches contribute to a better understanding of low-dimensional materials. For example, we are now entering the second decade of research involving carbon nanotubes, which were first experimentally observed by Iijima in 1991. Carbon nanotubes represent the confluence of three earlier research areas of graphitic fibers, synthetic organic-based metals, and fullerene materials—with these last two areas garnering Nobel prizes in chemistry in 1996 and 2000. I will review some of the history of carbon nanotube research over the past decade, focusing in particular on how theoretical predictions have stimulated subsequent experimental synthesis and characterization. I will also discuss ongoing work in our research group at Oklahoma State on the development of new computational tools and their application for theoretical simulations of multiwalled carbon nanotubes, inorganic nanowires and nanotubes, and metal/metal-oxide interfaces.

This work was supported by the DoD HPCMO CHSSI program through the Naval Research Laboratory and by the U.S. Office of Naval Research.