(223af) Computational Modeling of the Electrical-Sensing Properties of Single Wall Carbon Nanotubes
- Conference: AIChE Annual Meeting
- Year: 2014
- Proceeding: 2014 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 17, 2014 - 6:00pm-8:00pm
Carbon nanotubes are an ever expanding field of research due to their unique physical and electrical properties. Based on their chirality, carbon nanotubes can exhibit semiconducting or metallic behavior. These electrical properties can change dramatically as molecules bond to their highly reactive surfaces. Indeed, these electrical changes of the carbon nanotubes when interacting with specific bio-chemical moieties, have position them as promising core detection structures in nano-sensing platforms.
In this work, the electrical properties of single-wall carbon nanotubes in presence of NO2 and NH3, have been modeled in multiple dimensional representations using Huckel theory with nearest neighbor hopping and density functional theory. Using computer modeling, the electron wave function of the system has been solved, and considering Green's function for conductance, their wave function has been related to the conductance of a two-way electrode sensor based carbon nanotubes. Here, the modeling has been correlated to experimental data.
Additionally, this investigation will present the preliminary outcome of a work performed on the electrical properties of bulk carbon nanotubes using a more robust computer model based on the percolation threshold approach. Here, the electrical conductance-resistance of bulk single nanotubes, will be compared to that displayed by individual single nanotubes.
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