@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 {719,
	title = {Laser spectroscopy of VS: hyperfine and rotational structure of the C-4 Sigma(-)-X-4 Sigma(-) transition},
	journal = {Journal of Molecular Spectroscopy},
	volume = {220},
	number = {1},
	year = {2003},
	note = {ISI Document Delivery No.: 699VMTimes Cited: 11Cited Reference Count: 20},
	month = {Jul},
	pages = {87-106},
	type = {Article},
	abstract = {The (0,0) and (0, 1) bands of the C(4)Sigma(-)-X(4)Sigma(-) electronic transition of VS (near 809 and 846 nm, respectively) have been recorded at high resolution by laser-induced fluorescence, following the reaction of laser-ablated vanadium atoms with CS2 under supersonic free-jet conditions. A least squares fit to the resolved hyperfine components of the rotational lines gives the rotational constants and bond lengths as C(4)Sigma(-): B-o = 0.188898 +/- 0.000027 cm(-1), r(o) = 2.1315 Angstrom; X(4)Sigma(-): B-0 = 0.203684 +/- 0.000025 cm(-1), r(o) = 2.0526 Angstrom. The electron spin parameters for the two states show that there are some similarities between the states of VS and those of VO, but the hyperfine parameters show that the compositions of the partly filled molecular orbitals are by no means the same. The ground state Fermi contact parameter of VS, b (X(4)Sigma(-)), is only 58\% of that of the ground state of VO, which implies that the sigma orbital of the ground sigmadelta(2) electron configuration has less than 50\% vanadium 4s character. Similarly, the excited state Fermi contact parameter, b(C(4)Sigma(-)), is very much smaller than that of VO. No local rotational perturbations have been found in the C(4)Sigma(-) state of VS, though an internal hyperfine perturbation between the F-2 and F-3 electron components at low N confuses the hyperfine structure and induces some forbidden (DeltaJ = +/-2) rotational branches. (C) 2003 Elsevier Science (USA). All rights reserved.},
	keywords = {BAND, ELECTRONIC STATES, NBO, OXIDES, PERTURBATIONS, RESOLUTION, S-STARS, SPECTRA, SYSTEM, VO},
	isbn = {0022-2852},
	url = {<Go to ISI>://000184076700010},
	author = {Ran, Q. and Tam, W. S. and Cheung, A. S. C. and Merer, A. J.}
}
@article {479,
	title = {Fourier transform emission spectroscopy of a new (2)Phi-1(2) Delta system of VO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {211},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 547WFTimes Cited: 11Cited Reference Count: 39},
	month = {Feb},
	pages = {279-283},
	type = {Article},
	abstract = {High-resolution emission spectra of VO have been recorded in the region 3400-19400 cm(-1) using a Fourier transform spectrometer. The molecules were observed from the reaction of VOCl3 with active nitrogen. Two new bands, with origins near 5539.46 and 5551.69 cm(-1), are assigned as the 0-0 bands of the (2)Phi(5/2)-(2)Delta(3/2) and (2)Phi(7/2)-(2)Delta(5/2) spin-orbit components (respectively) of a (2)Phi-1(2)Delta electronic transition of VO. A rotational analysis of both subbands has been carried out and spectroscopic constants have been extracted. The 1(2)Delta state is known from the previous analysis of the near infrared doublet transitions of VO and the new (2)Phi excited state has rotational constants very similar to those of another (2)Phi state observed previously [Merer et al., J. Mol. Spectrosc. 125, 465 (1987)]. (C) 2002 Elsevier Science (USA).},
	keywords = {BAND, OXIDES, PERTURBATIONS, ROTATIONAL STRUCTURE, SPECTRA, STATES, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://000175355100014},
	author = {Ram, R. S. and Bernath, P. F. and Davis, S. P. and Merer, A. J.}
}
@article {3870,
	title = {Organometallic halides: Preparation and physical and chemical properties of tris[(eta-pentamethylcyclopentadienyl)dichlorovanadium], [(eta-C5Me5)V(mu-Cl)(2)](3)},
	journal = {Organometallics},
	volume = {16},
	number = {9},
	year = {1997},
	note = {ISI Document Delivery No.: WX030Times Cited: 14Cited Reference Count: 60},
	month = {Apr},
	pages = {1865-1869},
	type = {Article},
	abstract = {The cluster [(eta-C5Me5)V(mu-Cl)(2)](3) was synthesized from VCl3(thf)(3) and (Bu3SnC5Me5)-Sn-n. It was oxidized by O-2 to give (eta-C5Me5)VCl2(O), and by NaN3 to give [(eta-C5Me5)VCl(mu-N)](2). X-ray diffraction showed that [(eta-C5Me5)V(mu-Cl)(2)](3) had an equilateral triangle of vanadium atoms (mean V-V 3.367 (2) Angstrom), with each edge of the triangle symmetrically bridged by two chlorine atoms. The cluster contains six core electrons. The cluster [(eta-C5Me5)V(mu-Cl-2](3) had a magnetic moment of 2.92 mu(B) at room temperature and showed antiferromagnetic behavior.},
	keywords = {CHROMIUM(III), CRYSTAL-STRUCTURE, DERIVATIVES, HALF-SANDWICH COMPLEXES, MAIN-GROUP ELEMENTS, multiple bonds, OXIDES, OXO, TRANSITION-METALS, {ALKYLS},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1997WX03000011},
	author = {Abernethy, C. D. and Bottomley, F. and Decken, A. and Thompson, R. C.}
}
@article {3311,
	title = {KINETIC-STUDY OF ATOMIC-HYDROGEN ETCHING OF GAAS(100)},
	journal = {Journal of Applied Physics},
	volume = {77},
	number = {5},
	year = {1995},
	note = {ISI Document Delivery No.: RC303Times Cited: 3Cited Reference Count: 39},
	month = {Mar},
	pages = {2155-2159},
	type = {Article},
	keywords = {GaAs, GALLIUM-ARSENIDE, H-2, OXIDES, PLASMAS, RATE CONSTANTS, RESONANCE, SI, SILICON, SURFACES},
	isbn = {0021-8979},
	url = {<Go to ISI>://A1995RC30300054},
	author = {Elzey, J. W. and Meharg, P. F. A. and Ogryzlo, E. A.}
}
