Thermodynamical stability of substoichiometric plutonium monocarbide from first-principles calculations
Literature Information
Chao Lai, Yin Hu, Ruizhi Qiu
Plutonium monocarbide, which contains a considerable amount of vacancies in the carbon sublattice, has never been synthesized in a stoichiometric form. The intriguing substoichiometric behavior of plutonium monocarbide is investigated here using first-principles calculations combined with the special quasirandom structure. It is found that the NaCl-type substoichiometric plutonium monocarbide is stable for PuC0.741–0.923, which is in good agreement with the experiment. From the electronic structure calculations and chemical bond analyses, the stabilization of PuC1−x in this range is attributed to strengthened Pu–C bonds opposite the carbon vacancies.
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Physical Chemistry Chemical Physics

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