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Charging properties of gold clusters in different environments

机译：不同环境下金簇的充电特性

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The charge-dependent capacitance of gold clusters in the gas phase, protected by ligands and stabilized in ionic liquids, is investigated using density functional theory. For strong compounds such as naked or monolayer protected clusters, structural relaxation due to charging is effective only for very small species. The charge-dependent capacitance is mainly governed by two distinct electronic factors: the change in the effective charge centroid and the strong influence of electronic shell closings of the delocalized electrons. Both effects can be found and explained from within a simple jellium model. In contrast, soft compounds between gold clusters and ionic liquids undergo a structural reorganization during the charging process which results in a pronounced peak in the capacitance at zero charge.%045411-1
机译：使用密度泛函理论研究了气相中金簇的电荷依赖性电容，该电荷受配体保护并在离子液体中稳定。对于强化合物，如裸露或单层保护的簇，由于带电而引起的结构弛豫仅对非常小的物种有效。取决于电荷的电容主要由两个不同的电子因素控制：有效电荷质心的变化以及离域电子的电子壳封闭的强烈影响。可以从简单的凝胶模型中找到并解释这两种效应。相比之下，金簇与离子液体之间的软化合物在充电过程中会发生结构重组，这会导致在零电荷时电容出现明显的峰值。％045411-1

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