Using a flexible polarizable potential, the stable structures of H^-(H₂)_n(D₂)_p clusters with fixed total size n+p=32$n+p=32$ have been investigated by means of path-integral molecular dynamics simulations as a function of composition. The most stable phase is found to be reverse core-shell, in which the heavier deuterium molecules reside outside. This result contrasts with neutral clusters, in which deuterium preferentially occupies internal sites. This purely quantum effect is interpreted to originate from the significant weakening of hydrogen covalent bonds in the vicinity of the ionic impurity and its lowering of zero-point energy that affects H₂ more than D₂.

使用柔性可极化电势，H的稳定结构^-（H ₂）_Ñ（d ₂）_p具有固定总大小的簇N + P = 32$ñ+p=32$已经通过路径积分分子动力学模拟研究了组成的函数。发现最稳定的相是反向核-壳，其中较重的氘分子位于外部。该结果与中性簇相反，在中性簇中，氘优先占据内部位点。这种纯量子效应被认为是由于离子杂质附近的氢共价键显着弱化以及其零点能量的降低所致，该零点能量对H _2的影响大于D ₂。