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Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Abstract:

We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and resistance properties of the sensor based on density functional theory and non-equilibrium Green's function methodologies, respectively. Specifically, we show how Ni and Cu doped metallic (6,6) single-walled carbon nanotubes may work as effective multifunctional sensors for both CO and NH3. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.