Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Physica Status Solidi B 247, 2678 - 2682 (2010)

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

D.J. Mowbray, J.M. García-Lastra, K.S. Thygesen, A. Rubio, K.W. Jacobsen

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 (SWNT) may work as effective multifunctional sensors for both CO and NH3.

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Doi
http://dx.doi.org/10.1002/pssb.201000171
arxiv
http://arxiv.org/abs/1004.5334

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