Computational nanotechnology with carbon nanotubes and fullerenes

TLDR

Computational nanotechnology focuses on four core areas—ultralight, strong, functional materials; nanoscale electronics with quantum potential; sensors and actuators; and synthetic molecular machines—built from fullerenes and carbon nanotube materials whose diverse physical, chemical, mechanical, and electronic properties enable wide applications. The authors aim to demonstrate how computational nanotechnology can drive the creation of next‑generation multifunctional materials and molecular‑scale electronic, sensing, actuating, and mechanical devices. They provide a concise review of computational methods and illustrate recent simulation studies of carbon‑nanotube‑based molecular nanotechnology.

Abstract

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.