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Chemistry of Single-Walled Carbon Nanotubes

TitleChemistry of Single-Walled Carbon Nanotubes
Publication TypeJournal Article
Year of Publication2009
AuthorsYeung, CS, Tian, WQ, Liu, LV, Wang*, YA
JournalJ. Comput. Theor. Nanosci.
Volume6
Pagination1213-1235
Date PublishedJun
Type of ArticleReview
ISBN Number1546-1955
KeywordsAB-INITIO, Defect, DOPED CARBON, ELECTRICAL-CONDUCTIVITY, ELECTROCHEMICALLY DEPOSITED FILMS, Electronic Structure, Gas Adsorption, GAUSSIAN-TYPE BASIS, GENERALIZED GRADIENT APPROXIMATION, LASER-ABLATION, MOLECULAR-ORBITAL METHODS, NANORODS, NITRIC-OXIDE, Nitrogen Monoxide, platinum, SIDEWALL FUNCTIONALIZATION, Single-Walled Carbon Nanotubes
Abstract

Single-walled carbon nanotubes (SWCNTs) have received significant attention from the scientific community over the past 15 years. Of particular interest is the potential of these macromolecules for use in molecular electronics, chemical sensory technology, nanobiology, and transition metal catalysis, For effective applications, the selective functionalization of the aforementioned all-carbon framework is necessary but has been met with considerable challenges. Herein, we review our approach to the exploration of structural and electronic properties of SWCNTs within density functional theory (DFT). Our investigations include mechanistic studies on chemical reactions of SWCNTs with defect and exploration of transition metal doped variants and their ability to adsorb small gas molecules.

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