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Computational Exploration and Design of Nanoscale Sensors and Devices

Bernholc, Jerry (NC State University, Raleigh, USA)

Carbon nanotubes are highly promising for chemical and biological sensing applications, owing to their high chemical and mechanical stabilities, high surface areas and unique electronic properties. We describe the results of extensive ab initio studies of the mechanisms of detection of small molecules: ammonia, nitrogen dioxide, glucose and ethylene, and simulations of nano circuits involving a nanotube functionalized with a fragment of polymerase I enzyme. The nano circuit monitors replication of a single-stranded DNA and can potentially be used to sequence DNA by detecting electrical signatures of the adding bases. We discuss modifications that should enable reliable distinction between some of the bases, and our work towards complete sequencing. If time permits, we will also discuss computational optimization of nanoribbon-based transistor structures with BN insulating layers and Al gate. In collaboration with Y. Li, M. Hodak. W. Lu, and E. Briggs.

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