Category Archives: Crystallography

Structural investigation of N,N’-methylenebisacrylamide via X-ray diffraction assisted by crystal structure prediction

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The crystal structure of N,N’-methylenebisacrylamide was determined through the geometry optimization of the molecular unit with density functional theory and conformational analysis, and then through the calculation of the packing via a crystal structure prediction protocol, based on lattice energy … Continue reading

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Li12C60: A lithium clusters intercalated fulleride

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We reported the structural analysis of the highly-doped lithium fulleride Li12C60, performed using low temperature neutron powder diffraction. Although the main reflections could be initially indexed with a fcc cell, Monte Carlo Simulated Annealing suggests an unusual monoclinic arrangement for … Continue reading

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Fullerenium Salts: A New Class of C60-Based Compounds

We report on the preparation and characterization of a fullerenium salt in the solid state, where the fullerene is in the 2+ oxidized state. To succeed in this long-standing challenge, we exploit the oxidizing power of one of the strongest … Continue reading

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