@article {2512,
	title = {Ab Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon Nanotubes},
	journal = {Int. J. Quantum Chem.},
	volume = {109},
	number = {14},
	year = {2009},
	note = {ISI Document Delivery No.: 507VUTimes Cited: 1Cited Reference Count: 51Liu, Lei Vincent Tian, Wei Quan Wang, Yan Alexander6th Congress of the International-Society-for-Theoretical-Chemical-PhysicsJUL 19-24, 2008Vancouver, CANADAInt Soc Theoret Chem PhysSp. Iss. SI},
	month = {Nov},
	pages = {3441-3456},
	type = {Proceedings Paper},
	abstract = {<p>The structures, stabilities, and electronic properties of the single-vacancy-defected fullerenes, C-60 and C-70, and the single- and double-vacancy-defected single-walled carbon nanotubes (SWCNTs) were studied within density functional theory. The isomerization barriers for the single-vacancy-defected C,, on the triplet potential energy surface (PES) are lower than those on the singlet PES. The symmetric double-vacancy-defected (10,0) SWCNT is the most stable one among the models investigated. According to the analyses of frontier molecular orbitals (FMOs), nature bond orbitals, and local density of states, introduction of vacancy on the SWCNT decreases the band gap of semiconducting SWCNT, increases the band gap of conducting SWCNT, destructs the pi conjugation of the FMOs, and gives rise to enhanced chemical activity. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 3441-3456, 2009</p>},
	keywords = {BUCKMINSTERFULLERENE, C-60, COMPUTATIONS, CONDUCTANCE, density, EXCHANGE, FULLERENE, GENERALIZED GRADIENT APPROXIMATION, GROWTH, INHIBITION, OXIDES, single-walled carbon nanotube, vacancy defect},
	isbn = {0020-7608},
	url = {<Go to ISI>://000270884200026},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {607,
	title = {Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules},
	journal = {Journal of Physical Chemistry A},
	volume = {107},
	number = {44},
	year = {2003},
	note = {ISI Document Delivery No.: 738HWTimes Cited: 2Cited Reference Count: 30},
	month = {Nov},
	pages = {9403-9408},
	type = {Article},
	abstract = {X-ray photoelectron, emission, and Auger electron spectra of diamond, graphite, and fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model molecules adamantane derivative (C10H12(CH3)(4)), pyrene (C16H10), and C-60, respectively. The theoretical valence photoelectron, C Kalpha X-ray emission, and Auger electron spectra for the allotropes are in good accordance with the experimental ones. The combination analysis of the valence X-ray photoelectron and C Kalpha X emission spectra enables us to divide the valence electronic distribution in the individual contributions for psigma- and ppi-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.},
	keywords = {APPROXIMATION, AUGER LINE-SHAPES, C-60, ENERGY, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON, SIO2, XPS},
	isbn = {1089-5639},
	url = {<Go to ISI>://000186282000019},
	author = {Endo, K. and Koizumi, S. and Otsuka, T. and Ida, T. and Morohashi, T. and Onoe, J. and Nakao, A. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
