Computational design of chemical nanosensors: Transition metal doped single-walled carbon nanotubes

Abstract

We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic model to obtain the relevant macroscopic properties. In particular, we consider the functionalization of a (6,6) metallic armchair single-walled carbon nanotube (SWNT) by nine different 3d transition metal (TM) atoms occupying three types of vacancies. For six gas molecules (N_{2}, O_{2}, H_{2}O, CO, NH_{3}, H_{2}S) we calculate the binding energy and change in conductance due to adsorption on each of the 27 TM sites. For a given type of TM functionalization, this allows us to obtain the equilibrium coverage and change in conductance as a function of the partial pressure of the "target" molecule in a background of atmospheric air. Specifically, we show how Ni and Cu doped metallic (6,6) SWNTs may work as effective multifunctional sensors for both CO and NH_{3}. In this way, the scheme presented allows one to obtain macroscopic device characteristics and performance data for nanoscale (in this case SWNT) based devices.

Chapter 7 in "Chemical Sensors: Simulation and Modeling", Ghenadii Korotcenkov (ed.), 47 pages, 22 figures, 10 tables

References in corpus (6)

• Benchmark density functional theory calculations for nano-scale conductance
• Influence of O2 and N2 on the conductivity of carbon nanotube networks
• Plasmon excitations on a single-wall carbon nanotube by external charges: two-dimensional, two-fluid hydrodynamic model
• Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes
• Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms
• Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes