Excess electrons in ice: a density functional theory study

Somesh Kr. Bhattacharya; Fakharul Inam; Sandro Scandolo

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Excess electrons in ice: a density functional theory study

机译：冰中过量的电子：密度泛函理论研究

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We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

机译：我们提出了一个密度泛函理论研究，在晶体和无定形水冰的整体以及表面上过量电子的定位。我们分析了结晶和无定形冰中电子溶剂化的初始阶段。在结晶冰的情况下，我们发现，即使块状体位于缺陷部位，多余的电子也会优先于块状体。相反，在无定形冰中，多余的电子同样有利地位于本体和表面状态，这归因于无序结构中预先存在的前体状态。在所有情况下，都发现多余的电子占据了分子网络的真空区域。与结晶相相反，非晶态冰块中的电子定位受其扭曲的氢键网络的辅助。尽管是定性的，但我们的结果提供了对金属上结晶和无定形冰膜中过量电子的动力学和局域性观察到的巨大差异的简单解释。

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《Physical chemistry chemical physics: PCCP》 |2014年第7期|共5页
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Somesh Kr. Bhattacharya; Fakharul Inam; Sandro Scandolo;
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Excess electrons in ice: a density functional theory study

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