Computational nanotechnology with carbon nanotubes and fullerenes

The authors envision computational nanotechnology's role in developing the next generation of multifunctional materials and molecular-scale electronic and computing devices, sensors, actuators, and machines. They briefly review computational techniques and provide a few recent examples derived from computer simulations of carbon nanotube-based molecular nanotechnology. The four core areas are: molecular-scale, ultralightweight, extremely strong, functional or smart materials; molecular-scale or nanoscale electronics with possibilities for quantum computing; molecular-scale sensors or actuators; and molecular machines or motors with synthetic materials. The underlying molecular-scale building blocks in all four areas are fullerenes and carbon nanotube-based molecular materials. Only the different aspects of their physical, chemical, mechanical, and electronic properties create the many applications possible with these materials in vastly different areas.