Physics Special Colloquium, April 22, 2005

Computational Nanotechnology of Carbon Nanotubes: Multiscale Modeling and Simulations in Nanomaterials and Electronics

Deepak Srivastava

NASA Ames Center for Nanotechnology

The science and technology of nano (10-9) meter scale materials and their applications in nanocomposites, molecular-electronics, nanosensors, actuators and molecular machines etc., form the realm of nanotechnology. At nanometer length scale quantum and atomistic structural and electronic effects start to dominate the mechanical, electronic, thermal and chemical behavior of nanomaterials and their applications. Using quantum tight-binding to molecular to mesoscale dynamics methods for structural, mechanical and thermal simulations, and quantum electronic structure and transport methods for electronics and chemical simulations, we have investigated novel nanomaterials such as nanotubes, nanowires, fullerenes and nanocrystals for materials and electronic devices applications. In many cases such modeling and simulation methods have proven to be predictive in nature. Many new concepts and novel designs for materials and electronic devices applications have been first proposed through modeling and simulations and then are followed by fabrication and characterization in experiments. In this talk, we will describe multiscale modeling and simulations based investigations of nanomechanics, nanoelectronics, thermal and chemical behavior of carbon and boron-nitride nanotubes, fullerenes, silicon nanowires and diamond nanocrystals. Examples of simulations of carbon nanotubes in polymer solutions for composite materials, branched carbon nanotube junctions and networks for nanoelectronics devices and systems, and doped diamond nanocrystals for quantum bits applications will be described in this presentation.

10:30 a.m., Room 4138 Physics Research Building

Refreshments served at 10:00 a.m.