Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes. (10th March 2011)

• Record Type: Journal Article
• Authors: Yeung, Charles See; Chen, Ya Kun; Wang, Yan Alexander
• Other Names: Khabashesku Valery Academic Editor.
• Is Part Of: Journal of nanotechnology. Volume 2010(2010)
• Publication Date: 2011-03-10
• Subjects: Nanotechnology -- Periodicals; Nanotechnology; Nanotechnology; Periodicals; Periodicals; 620.5
• DOI: 10.1155/2010/801789
• Languages: English
• ISSNs: 1687-9503

Abstract

Abstract : The rich chemistry of single-walled carbon nanotubes (SWCNTs) is enhanced by substitutional doping, a process in which a single atom of the nanotube sidewall is replaced by a heteroatom. These so-called heteroatom-substituted SWCNTs (HSWCNTs) exhibit unique chemical and physical properties not observed in their corresponding undoped congeners. Herein, we present theoretical studies of both main group element and transition metal-doped HSWCNTs. Within density functional theory (DFT), we discuss mechanistic details of their proposed synthesis from vacancy-defected SWCNTs and describe their geometric and electronic properties. Additionally, we propose applications for these nanomaterials in nanosensing, nanoelectronics, and nanocatalysis.