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AbstractAbstract
[en] To interpret and predict the unusual chemical and physical properties of the C60 and related fullerenes, fullerites, and molecular/solid state derivatives, the author started with the graphite force field (GraFF) developed for sp2 carbon centers (based on fitting experimental lattice parameters, elastic constants, phonon frequencies for graphite and alkali-intercalated graphite), and successfully predicted vibrational frequencies, fullerite and alkali-doped fullerite crystal structure, density, heat of sublimation, and compressibility, etc., for C60, C70 and their derivatives. He developed a highly accurate force field for C60 in agreement with all 14 experimental frequencies within abs error 3.0 cm-1. He develops the GVB superexchange CI (GVB-X-CI) method to study the superexchange coupling interaction of high-Tc materials. The Jdd can be calculated from the first principle at about the same accuracy as experiment. The results indicate the superconductivity in Cu-O plane of these cuprates arise from a essentially magnetically induced interaction, that is, (i) all Cu have a CuII d9 oxidation state with one unpaired spin that is coupled antiferromagnetically to the spins of adjacent CuII sites; (ii) reduction below the cupric CuII state leads to CuI d10 sites with a highly mobile Cu(3d) electron, and these extra electrons hop from site to site. The hopping of these extra electrons causes the flipping of the local spin moment of the antiferromagnetic background; (iii) oxidation beyond the cupric CuII state leads not to CuIII but to oxidized oxygen atoms with an highly mobile Op hole, which is ferromagnetically coupled to the adjacent CuII d electrons despite the fact that this is opposed by the direct dd exchange. This coupling induces an attractive interaction between conduction electrons that is responsible for the superconductivity
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1992; 220 p; California Inst. of Technology; Pasadena, CA (United States); Available from University Microfilms, P.O. Box 1764, Ann Arbor, MI 48106 (United States). Order No. 92-32,184; Thesis (Ph.D.).
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Miscellaneous
Literature Type
Thesis/Dissertation
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