（NaI）_nNa+和（CsI）_nCs+团簇离子结构和稳定性的从头算研究
Ab initio calculations of structures and stabilities of (NaI)_nNa+ and (CsI)_nCs+ cluster ions
摘要：
本文用微扰离子模型对非化学计量比的（NaI）_nNa ~+和（CsI）_nCs ~+（n=1-14）团簇离子进行了从头计算，并考虑了相关贡献。的基态和几个低洼的异构体的识别和描述。岩盐基态是常见的，并且出现在比相应的中性系统更小的簇尺寸处。测量的迁移率的最显着的特点似乎可以解释的参数有关的变化的紧凑性的集群作为一个功能的大小。簇离子的稳定性对蒸发的一个单一的碱金属卤化物分子显示的变化，解释了增强的稳定性实验发现的簇大小n=4，6，9，和13。最后，计算了两个（NaI）13 Na+异构体的电离能和轨道本征值谱，表明它们是结构的指纹。
英文摘要：
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying isomers are identified and described. Rocksalt ground states are common and appear at cluster sizes lower than in the corresponding neutral systems. The most salient features of the measured mobilities seem to be explained by arguments related to the changes of the compactness of the clusters as a function of size. The stability of the cluster ions against evaporation of a single alkali halide molecule shows variations that explain the enhanced stabilities found experimentally for cluster sizes n=4, 6, 9, and 13. Finally, the ionization energies and the orbital eigenvalue spectrum of two (NaI)_13Na+ isomers are calculated and shown to be a fingerprint of the structure.
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