Lai Chao, Hu Yin, Qiu Ruizhi
Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621908, Sichuan, China.
Phys Chem Chem Phys. 2020 Apr 28;22(16):9009-9013. doi: 10.1039/c9cp06807d. Epub 2020 Apr 15.
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 PuC, which is in good agreement with the experiment. From the electronic structure calculations and chemical bond analyses, the stabilization of PuC in this range is attributed to strengthened Pu-C bonds opposite the carbon vacancies.
碳化钚在碳亚晶格中含有大量空位，从未以化学计量比的形式合成过。本文采用第一性原理计算结合特殊准随机结构研究了碳化钚有趣的亚化学计量行为。研究发现，NaCl型亚化学计量碳化钚对PuC是稳定的，这与实验结果吻合良好。通过电子结构计算和化学键分析，该范围内PuC的稳定性归因于与碳空位相对的Pu-C键的增强。
