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Chemical Sensors: Simulation and Modeling Volume 2: Conductometric-Type Sensors by Ghenadii Korotcenkov

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CHAPTER 9

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COMPUTATIONAL DESIGN OF CHEMICAL NANOSENSORS

TRANSITION METAL–DOPED SINGLE-WALLED CARBON NANOTUBES

Duncan J. Mowbray

Juan María García-Lastra

Iker Larraza Arocena

Ángel Rubio

Kristian S. Thygesen

Karsten W. Jacobsen

1. INTRODUCTION

Detecting specific chemical species at small concentrations is of fundamental importance for many industrial and scientific processes, medical applications, and environmental monitoring. Nanostructured materials are ideally suited for sensor applications because of their large surface-to-volume ratio, making them sensitive to the adsorption of individual molecules.

At a general level, any nanosensing system ...

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