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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ion size influence on the Ar solvation shells of M ~+-C _6F _6 clusters (M = Na, K, Rb, Cs)
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Ion size influence on the Ar solvation shells of M ~+-C _6F _6 clusters (M = Na, K, Rb, Cs)

机译：离子尺寸对M ~+-C _6F_6团簇（M = Na， K， Rb， Cs）的Ar溶剂化壳层的影响

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摘要

The size-specific influence of alkali metal ions in the gradual transition from cluster rearrangement to solvation dynamics is investigated by means of molecular dynamics simulations for alkali metal cation-hexafluorobenzene systems, M ~+-C _6F _6 (M = Na, K, Rb and Cs), surrounded by Ar atoms. To analyze such transition, different small aggregates of the M ~+-C _6F _6-Ar n (n = 1,..., 30) type and M ~+-C _6F _6 clusters solvated by about 500 Ar atoms are considered. The Ar-C _6F _6 interaction contribution has been described using two different formalisms, based on the interaction decomposition in atom-bond and in atom-effective atom terms, which have been applied to study the small aggregates and to investigate the Ar solvated M ~+-C _6F _6 clusters, respectively. The selectivity of the promoted phenomena from the M ~+ ion size and their dependence from the number of Ar atoms is characterized.
机译：通过对被Ar原子包围的碱金属阳离子-六氟苯体系M ~+-C _6F _6 （M = Na， K， Rb and Cs）的分子动力学模拟，研究了碱金属离子在从团簇重排向溶剂化动力学逐渐转变过程中的尺寸特异性影响.为了分析这种转变，考虑了由约500个Ar原子溶解的M ~+-C _6F _6-Ar n （n = 1,..., 30）型和M ~+-C _6F _6团簇的不同小聚集体。Ar-C _6F _6 相互作用的贡献已经用两种不同的形式进行了描述，分别基于原子键和原子有效原子的相互作用分解，分别用于研究小聚集体和 Ar 溶剂化 M ~+-C _6F _6 团簇。表征了M~+离子尺寸促进现象的选择性及其对Ar原子数的依赖性。

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