Abstract Carbon based filters provide important safety barriers that remove volatile fission products from gas streams. The capacity and efficiency of a filter to trap fission products depends upon the strength of the interaction between the fission products and the filter material. In this study, we apply density functional theory together with a dispersion correction (DFT + D) to predict structures and energies of volatile fission product atoms and molecules trapped by buckminsterfullerene (C60). Endohedral encapsulation energies and exohedral association energies show that Rb and Cs are strongly trapped as ions, each transferring approximately one electron to C60. Kr and Xe are weakly trapped atoms with Xe showing a preference for exohedral association and Kr for endohedral encapsulation. Br, I and Te, while strongly trapped from atoms (and assuming charge from C60) are thermodynamically more stable as neutral covalently bonded Br2, I2 and Te2 molecules weakly trapped through van der Waals forces, exohedrally. Heteronuclear CsBr and CsI were also considered. Both molecules were non-bonded to C60 with similar association energies to those exhibited by Br2, I2 and Te2.

中文翻译：

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C 60 捕获挥发性裂变产物

摘要 碳基过滤器提供了重要的安全屏障，可去除气流中的挥发性裂变产物。过滤器捕集裂变产物的能力和效率取决于裂变产物和过滤材料之间相互作用的强度。在这项研究中，我们应用密度泛函理论和色散校正 (DFT + D) 来预测被巴克敏斯特富勒烯 (C60) 捕获的挥发性裂变产物原子和分子的结构和能量。内嵌封装能和外嵌结合能表明 Rb 和 Cs 被强烈捕获为离子，各自将大约一个电子转移到 C60。Kr 和 Xe 是弱俘获原子，其中 Xe 显示出偏爱外嵌结合，而 Kr 偏爱内嵌封装。Br, I 和 Te, 虽然被原子强烈捕获（并假设来自 C60 的电荷）在热力学上更稳定，因为中性共价键合的 Br2、I2 和 Te2 分子被范德华力弱捕获，外面体。还考虑了异核 CsBr 和 CsI。两种分子均未与 C60 键合，其结合能与 Br2、I2 和 Te2 表现出的结合能相似。