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 (DFT) and non-equilibrium Green's function methodologies (NEGF), respectively. Specifically, we show how Ni and Cu doped metallic (6,6) single-walled carbon nanotubes (SWNTs) may work as effective multifunctional sensors for both CO and NH3.
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