@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 {2994,
	title = {GROUND-STATE CONFIGURATIONS OF MODEL MOLECULAR CLUSTERS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MU316Times Cited: 24Cited Reference Count: 32},
	month = {Feb},
	pages = {2213-2219},
	type = {Article},
	abstract = {We have determined the ground state configurations of model molecular dipolar clusters using Monte Carlo simulations. Cluster sizes ranged from N=3 to N=20. The molecular models consisted of spherically symmetric hard sphere or Lennard-Jones interactions, as well as dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole interactions. Molecular polarizability was also included in some calculations. We first found the ground state configurations of dipolar hard sphere clusters, and then systematically increased the quadrupole moment and molecular polarizability from zero up to typical values for small molecules. The relevance of our results to real molecular clusters is discussed.},
	keywords = {COMPUTATIONS, DYNAMICS, HYDROGEN-FLUORIDE CLUSTERS, LENNARD-JONES CLUSTERS, LIQUID, MONTE-CARLO, OPTIMIZATION, SIMULATION, STABILITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994MU31600043},
	author = {Clarke, A. S. and Patey, G. N.}
}
