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Conference Paper

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

MPS-Authors
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Rubio,  Angel
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Dpto. Fı´sica de Materiales, Universidad del Paı´s Vasco, Centro de Fı´sica de Materiales CSIC-UPV/EHU-MPC and DIPC;
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

1004.5334v1.pdf
(Preprint), 573KB

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Citation

Mowbray, D., Garca-Last, J., Thygesen, K., Rubio, A., & Jacobsen, K. (2010). Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes. Physica Status Solidi B-Basic Solid State Physics, 247(11-12), 2678-2682. doi:10.1002/pssb.201000171.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-2A6D-0
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