Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystals
نویسندگان
چکیده
منابع مشابه
Phenomenologial dynamics of C70.
We construct the most general effective Hamiltonian for the C70 solid and study the long-wavelength dynamics of the system near the high-temperature orientational ordering phase transition. We derive neutron scattering cross sections, NMR line shifts, and T1 from our theory and suggest some experiments to further constrain our Hamiltonian.
متن کاملMean-field theory for C70.
Orientational ordering transitions in C70 are studied by constructing a Landau free energy in terms of order parameters describing long-range orientational order. This theory predicts that the transition from the orientationally disordered state into a partially ordered state, where the long axes of the molecules are parallel to one another, is discontinuous with an elastic distortion. Order pa...
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C70(CF3)16 and C70(CF3)18, the first trifluoromethylated fullerene derivatives to comprise a pair of adjacent CF3 groups, have been isolated from a mixture obtained via reaction of C70 with CF3I, characterized in a single crystal XRD study and theoretically investigated at the DFT level of theory.
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The permutation-inversion symmetry group of fullerite C70 in the intermediate phase (at temperatures 270 K < T < 340 K) and the permutation-inversion site symmetry group of a rotating molecule C70 in a nonrigid crystal are generated. Their irreducible representations compatible with the principle of symmetry of wave functions with respect to the permutations of identical nuclei are found. Group...
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We describe the existence and structure of large fullerenes in terms of symmetry breaking of the C60 molecule. Specifically, we describe the existence of C70 in terms of breaking of the icosahedral symmetry of C60 by the insertion into its middle of an additional H2 decagon. The surface of C70 is formed by 12 regular pentagons and 25 regular hexagons. All 105 edges of C70 are of the same length...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3671948