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Stable polymers of C74 and C78 fullerenes
Chemical Physics Letters, 2000Abstract We report on new stable polymerized fullerites consisting of large fullerenes. Using the empirical many-body model potential for C atoms, we find that C 74 and C 78 (C 2 v ′) fullerenes possess stable infinite covalent networks in which C 74 and C 78 fullerenes form two-dimensional hexagonal lattice and one-dimensional chain ...
S. Okada, S. Saito
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Structural and electronic properties of C78 isomers
The Journal of Chemical Physics, 1995The structural and electronic properties of the five isolated-pentagon fullerene isomers of C78 were studied employing various quantum-chemistry methods ranging from the self-consistent Hartree–Fock method to the local-density-functional theory. Our results reveal that the energy ordering difference for the Hartree–Fock and local density functional ...
J. C. Niles, X. Q. Wang
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Pressure-Controlled Selective Isomer Formation of Fullerene C78
The Journal of Physical Chemistry, 1994The isomer formation of three isomers of C[sub 78] fullerene is discussed on the basis of experimental evidence revealed by pressure-controlled fullerene production. Theoretically predicted most stable isomer, C[sub 2v][prime]-C[sub 78] has been found to be very sensitive to the graphite burning condition.
T. Wakabayashi +4 more
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Theoretical Study on Molecular Electrostatic Potential of C78
Journal of Rare Earths, 2007Abstract Density functional theory (DFT) was applied at the B3LYP/6-31G * level to investigate the relative stability of the five fullerene isomers as well as the anions of C 78 . Full geometry optimization was carried out and distributions of electrostatic potential were calculated.
Donglai Wang, Hongtao Shen, Yuchun Zhai
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Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C78
Chemical Communications, 2005We show by means of density functional calculations that the previously synthesized metallofullerene Ti2C80 does not take the form of Ti2@C80, but is a titanium carbide endohedral metallofullerene, Ti2C2@C78, that has a C78(6-)(D3h) cage which follows faithfully the stable closed-shell electronic rule.
Kai Tan, Xin Lu
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Isomers of C78. Competition between electronic and steric factors
Chemical Physics Letters, 1993Abstract Ab initio Hartree-Fock (3-21G and 6-31G*(5d) calculations on the structures and stabilities of the low-energy isomers of C 78 are reported. The energy ordering of the isomers can be interpreted in terms of two different physical effects: an electronic factor which maximizes the resonance stabilization energy and a steric factor which ...
Krishnan Raghavachari +1 more
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Fullerene isomerism: isolation of c2v,-c78 and d3-c78.
Science (New York, N.Y.), 2010Early reports on the formation of the higher fullerenes C(76), C(78), C(84), C(90), and C(94) by resistive heating of graphite stimulated theoretical calculations of possible cage structures for these all-carbon molecules. Among the five fullerene structures with isolated pentagons found for C(78), a closed-shell D3h-isomer was predicted to form ...
F, Diederich +5 more
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An ab initio study of the C78 fullerene isomers
Chemical Physics Letters, 1992Abstract The five possible isolated-pentagon fullerene isomers of C 78 are investigated employing the Hartree—Fock self-consistent field method with minimal and double-zeta quality basis sets. Of the five structures, two have C 2v symmetry (C 2v (I) and C 2v (II)), two others have D 3h symmetry (D 3h (I) and D 3h (II)) and the last has D 3 ...
John R. Colt, Gustavo E. Scuseria
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Topological characterization of five C78 fullerene isomers
Chemical Physics Letters, 1993Abstract The characteristic polynomials of five preferable fullerene cages with isolated pentagons are computed and compared. It is shown that one needs at least the twelfth coefficient in the characteristic polynomial to discriminate the five isomers.
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Electronic structure of the two C78 isomers with C2v symmetry
Chemical Physics Letters, 1996Abstract The electronic structure of the two C 78 isomers with C 2v symmetry has been studied in the solid state using electron energy-loss spectroscopy in transmission and photoemission spectroscopy. We show that the two isomers differ considerably in both their occupied and unoccupied structure as well as regarding their electronic excitation ...
Knupfer, Michael +8 more
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