The hydrated clusters $\mathit{Co}{{\left(H_{2}O\right)}_n}^{-}$ (n = 1–4) in gas phase are studied by density functional theory calculations (DFT) coupled with stochastic kicking method. The global minimum structure of $\mathit{Co}{{\left(H_{2}O\right)}_n}^{-}$ exhibits low-symmetry pattern since only one H atom of water molecules interact with Co⁻ ion and other ones associate with a network of hydrogen bonds. The Co⁻ ion prefers to locate at vertex site of the water molecular clusters in such way to reduce the repulsion with O atom. These results elucidate the formation of these low-lying isomers are determined by the delicate balance between ion-water and water-water interactions.

中文翻译：

---

的Co Microsolvation ^-在水：加上随机踢方法密度泛函理论计算

水合簇 $\mathit{有限公司}{{\left(H_2Ø\right)}_{ñ}}^{-}$通过密度泛函理论计算（DFT）与随机踢法相结合，研究了气相（n = 1-4）。的全球最小结构$\mathit{有限公司}{{\left(H_2Ø\right)}_{ñ}}^{-}$因为交互水分子的仅一个H原子表现出低的对称图案钴^-离子和其他的关联与氢键的网络。所述钴^-离子倾向于在以这样的方式的水分子簇的顶点部位来定位，以减少与氧原子的排斥力。这些结果阐明了这些低洼异构体的形成是由离子-水与水-水相互作用之间的微妙平衡决定的。