Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

Details Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

2010-01-14

arxiv.org/abs/1001.2538v1

Phys. Rev. B 81, 245429 (2010)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

10.1103/PhysRevB.81.245429

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions.

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