@article {2677,
	title = {Chemistry of Single-Walled Carbon Nanotubes},
	journal = {J. Comput. Theor. Nanosci.},
	volume = {6},
	number = {6},
	year = {2009},
	note = {ISI Document Delivery No.: 441BUTimes Cited: 0Cited Reference Count: 146Yeung, Charles See Tian, Wei Quart Liu, Lei Vincent Wang, Yan AlexanderSp. Iss. SI},
	month = {Jun},
	pages = {1213-1235},
	type = {Review},
	abstract = {<p>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.</p>},
	keywords = {AB-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},
	isbn = {1546-1955},
	url = {<Go to ISI>://000265745100002},
	author = {Yeung, C. S. and Tian, W. Q. and Liu, L. V. and Y. A. Wang*}
}
@article {1467,
	title = {Chemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube},
	journal = {J. Phys. Chem. B},
	volume = {110},
	number = {5},
	year = {2006},
	note = {ISI Document Delivery No.: 011QXTimes Cited: 15Cited Reference Count: 39},
	month = {Feb},
	pages = {1999-2005},
	type = {Article},
	abstract = {<p>In this work, we applied a two-layered ONIOM (B3LYP/6-31G(d):UFF) method to study the reaction of nitric oxides with a 5-1DB defect on the sidewall of the single-walled carbon nanotube (SWCNT). We have chosen a suitable ONIOM model for the calculation of the SWCNT based on the analyses of the frontier molecular orbitals,, local density of states, and natural bond orbitals. Our calculations clearly indicate that the 5-1DB defect is the chemically active center of the SWCNT. In the reaction of nitric oxides with the defected SWCNT, the 5-1DB defect site can capture a nitrogen atom from nitric oxides, yielding the N-substitutionally doped SWCNT. We have explored the reaction pathway in detail. Our work verifies the chemical reactivity of the 5-1DB defects of the SWCNTs, indicates that the 5-1DB defect is a possible site for the functionalization of the SWCNTs, and demonstrates a possible way to fabricate position controllable substitutionally doped SWCNTs with a low doping concentration under mild conditions via some simple chemical reactions.</p>},
	keywords = {AB-INITIO, BORON, chemisorption, density, DOPED CARBON, MOLECULAR-MECHANICS, NITROGEN, ONIOM, OPTIMIZATION, sensors},
	isbn = {1520-6106},
	url = {<Go to ISI>://000235284300009},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
