In our theoretical investigation for small Ag-Au alloy clusters, we found that pronounced polarization of their electrostatic charge occurs with some generic regularities. We propose a set of “rules” for the charge distribution, which may be extended to larger Ag-Au alloy clusters or even bulk solids: (1) atoms in lower-coordinated sites tend to be charged more negatively or less positively; (2) the charge of Au is affected by nearest neighbor atoms only, contrary to the case of Ag. The origins of these phenomenological rules may include site-dependent electronic polarization and the difference in s/p hybridization between Ag and Au.

中文翻译：

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中性Ag-Au合金簇中的静电荷极化

在我们对小型Ag-Au合金团簇的理论研究中，我们发现它们的静电荷发生了明显的极化，并具有一些一般规律。我们为电荷分布提出了一套“规则”，可以将其扩展到更大的Ag-Au合金簇甚至大块固体：（1）配位较低的原子倾向于带负电或带负电；（2）与Ag相反，Au的电荷仅受最近的相邻原子影响。这些现象学规则的起源可能包括位点依赖性电子极化以及Ag和Au之间s / p杂交的差异。