@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 {1466,
	title = {Ozonization at the vacancy defect site of the single-walled carbon nanotube},
	journal = {J. Phys. Chem. B},
	volume = {110},
	number = {26},
	year = {2006},
	note = {ISI Document Delivery No.: 058DSTimes Cited: 11Cited Reference Count: 52},
	month = {Jul},
	pages = {13037-13044},
	type = {Article},
	abstract = {<p>The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where ozone undergoes fast dissociation at the active carbon atom at 300 K. Complementary to the experiments, our work provides a microscopic understanding of the ozonization at the vacancy defect site of the single-walled carbon nanotube.</p>},
	keywords = {AB-INITIO, DENSITY-MATRIX, ETHYLENE, FULLERENE, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MECHANICS, OXYGEN, OZONE ADSORPTION, SIDEWALLS},
	isbn = {1520-6106},
	url = {<Go to ISI>://000238645700035},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
