中文摘要：

在钍二氧化物的氦原子的聚类的行为被第一原则的计算调查了。结果显示出那他原子趋于在一个八面的空隙的地点(OIS ) 附近形成簇。作为集中他在 ThO ₂ 增加的原子，紧张导致了由他原子增加和八面的空隙的地点不足够大提供大簇，例如一他 hexamer。我们认为三个不同 Schottky 缺点(SD ) 是配置(SD ₁, SD ₂, 和 SD ₃ 。什么时候他原子位于 SD 地点，紧张导致了由他原子被释放，加入和有约束力的精力减少。他更整齐是在 SD ₁ 的最稳定的簇。大他聚类，例如一他 hexamer，在 SD 也是稳定的。

英文摘要：

The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site（OIS）. As the concentration of He atoms in ThO2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect（SD） configurations（SD1, SD2, and SD3）. When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD1. Large He clusters, such as a He hexamer, are also stable in the SDs.