NER: Fabrication of Fullerene Based Novel Molecular Electronic Devices Using Quantum Mechanical Simulations

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This proposal was received in response to NSE, NSF-0019. A novel approach for the fabrication of atomistic electronic devices is proposed which, if realized, will have important industrial applications. The theoretical methods involve simulations using quantum tight-binding molecular dynamics scheme that can be used to accurately treat interactions in carbon systems at the nanoscale level. Large scale simulations will be performed using novel parallel computer algorithms using a synergistic interdisciplinary collaboration. Simulation results can be used as a guide in the experimental investigations.Although the present electronic technology is dominated by silicon, it is becoming clear that Si based electronic devices cannot be relied on to sustain the current pace of miniaturization. It isbecoming clear that a new class of molecularly perfect materials are needed to make these new devices. Single-wall carbon nanotubes are one such material that are expected to execute a ``quantum'' leap i the area of nanoscale electronics, computers, and materials. A focussed effort to lay the foundation for fullerene and nanotube based molecular electronics which will revolutionize the electronics and computer industries is proposed. The emphasis is on the modeling and simulations which will be used to guide experimental efforts to realize these devices. The theoretical method for the treatment of these systems contains many state-of-the-art features, making it ideally suited for studying these systems.