First-principles studies of electrophilic molecules on the carbon nanotubes

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Recently we have reported that some electrophilic molecules, such as 2,4,6-triphenylpyrylium tetrafluoroborate (2,4,6-TPPT) and 1,3-benzodithiolylium tetrafluoroborate (1,3-BDYT), preferentially interact with metallic single-walled carbon nanotubes (SWNTs). It resulted in selective suppression of conductance in metallic carbon nanotubes in favor of single-walled carbon nanotube field effect transistor (SWNT-FET). In this study, we present systematic theoretical studies on the interactions between the SWNTs and the electrophilic molecules, such as 2,4,6-TPPT and 1,3-BDYT, based on density functional theory. We have calculated the optimized structures and the binding energies of these two electophilic molecules on the several SWNTs including both metallic and semiconducting ones with different diameters, such as (5,5), (10,0), (17,0) and (10,10). We have also calculated density of states and charge densities for several model cases. From these calculations, we can explain how the electrophilic molecules interact with CNT depending on its chirality.

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Journal: TechConnect Briefs
Volume: 1, Nanotechnology 2008: Materials, Fabrication, Particles, and Characterization – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: June 1, 2008
Pages: 67 - 70
Industry sector: Advanced Materials & Manufacturing
Topics: Carbon Nano Structures & Devices
ISBN: 978-1-4200-8503-7