Carbon Nanotubes and Metal Oxide Nanoribbons: Molecular Modeling


Amitesh Maiti Materials Science, Accelrys Inc.

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Nanotechnology continues to be a rapidly emerging field in which new ideas are being born and discoveries are being made at a breathtaking pace. New materials systems with novel properties are being designed or invented at an incredible rate in laboratories throughout the world. Of nanosystems, two of the most intensely studied are carbon nanotubes (CNTs) and metal–oxide nanoribbons. CNTs have been a popular area of research for more than a decade because of the promise of a host of commercial applications, while metal–oxide nanoribbons, particularly those synthesized from inexpensive SnO2 and ZnO, have been a materials system of great current interest because of their potential applications as chemical sensors for pollutant gas species and biomolecules. The well-characterized atomic structures of both these systems, as well as their high degree of structural purity, allow accurate computer modeling and in silico property prediction. In the following, we illustrate some of the modern techniques of molecular modeling to study technologically important applications such as displays, electromechanical sensing, and chemical sensing.