@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 {3313,
	title = {ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL},
	journal = {Journal of Physics and Chemistry of Solids},
	volume = {56},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: RF331Times Cited: 26Cited Reference Count: 50},
	month = {Aug},
	pages = {1131-1140},
	type = {Article},
	abstract = {The valence X-ray photoelectron spectra (XPS) of six representative polymers [CH2-CHR)(n) (R = H, CH3, OH, F), (CH2-CH2-NH)(n), and (CH2-CH2-O)(n)] were analysed by a semi empirical HAM/3 MO method using model molecules [H-(CH2-CHR)(n)-H, (R = H, CH3, OH, F), H2N-(CH2-CH2-NH)(n)-H, and HO-(CH2-CH2-O)(n)-H] with n = 2 to 5. The calculated AlK alpha photo electron spectra were obtained using Gaussian functions of an approximate linewidth (0.10I(k)); I-k = I{\textquoteright}(k) - WD, where I{\textquoteright}(k); is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function, polarization energy and other effects. To explain the broader linewidth for the inner valence spectra, we propose that the lifetime of the 2s hole states are shorter because the holes can be filled by 2p electrons in ultra-violet emission or radiationless transition. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40 eV. The present results suggest that the spectra can be analysed by the calculations for model trimers.},
	keywords = {BAND, CLUSTER-EXPANSION, Electronic Structure, ELECTRONIC-STRUCTURE, ENERGY-LEVELS, ESCA, IONIZATION, photoelectron spectroscopy, POLYETHYLENE, POLYMERS, POLYOXYMETHYLENE, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, WAVEFUNCTION},
	isbn = {0022-3697},
	url = {<Go to ISI>://A1995RF33100017},
	author = {Endo, K. and Kaneda, Y. and Aida, M. and Chong, D. P.}
}
