Open Access

ARTICLE

Select Applications of Carbon Nanotubes: Field-Emission Devices and Electromechanical Sensors

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1 Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121

Computer Modeling in Engineering & Sciences 2002, 3(5), 589-600. https://doi.org/10.3970/cmes.2002.003.589

Abstract

Atomistic modeling and simulations are becoming increasingly important in the design of new devices at the nanoscale. In particular, theoretical modeling of carbon nanotubes have provided useful insight and guidance to many experimental efforts. To this end, we report simulation results on the electronic, structural and transport properties for two different applications of carbon nanotube-based devices: (1) effect of adsorbates on field emission; and (2) effect of mechanical deformation on the electronic transport. The reported simulations are based on First Principles Density Functional Theory (DFT), classical molecular mechanics, and tight-binding transport based on the recursive Green's function formalism.

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