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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Small Clusters of Water Adsorbed on the Bilayer-Terminated Ice Surface: Infrared Reflection Adsorption Spectra and Quantum Chemical Calculations
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Small Clusters of Water Adsorbed on the Bilayer-Terminated Ice Surface: Infrared Reflection Adsorption Spectra and Quantum Chemical Calculations

机译：双层终止的冰表面上吸附的小团水：红外反射吸收光谱和量子化学计算

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摘要

Combining infrared reflection adsorption spectroscopy and ab initio quantum chemical methods we study adsorption of water on the "bilayer terminated" surface of ice film grown on a Ru(001) substrate. The adsorption was performed at 38 K with gradual increase of the coverage from 0.14 to 0.42 ML. Only three observed infrared bands, which are associated with the free OH groups, could be used for analysis of the structure: the OH stretching bands at 3720, 3695, and 3665 cm~(-1). The calculated frequencies permit the assignment of these bands to the OH stretching vibrations of the single water molecules stabilized at the terminal OH groups (3720 cm~(-1)), the terminal OH groups of the bilayer surface (3695 cm~(-1)), and the terminal OH groups acting as a proton acceptor toward adsorbed water species (3665 cm~(-1)). Our calculations show that at the submonolayer coverage of water the lateral H-bonding interaction between the adsorbed molecules should lead to the aggregation of these molecules into small clusters. The structure of these clusters is significantly different from that of the ice, which results in the formation of disordered adsorption layer. This result suggests that upon adsorption of water the growth of the ice should occur by successive phase transition from the disordered adsorption layer to the bilayer.
机译：结合红外反射吸收光谱法和从头算量子化学方法，我们研究了水在Ru（001）衬底上生长的冰膜的“双层终止”表面上的吸附。吸附在38 K下进行，覆盖率从0.14 ML逐渐增加到0.42 ML。仅三个观察到的与游离OH基团相关的红外带可用于结构分析：在3720、3695和3665 cm〜（-1）处的OH拉伸带。计算的频率允许将这些频带分配给稳定在末端OH基团（3720 cm〜（-1）），双层表面的末端OH基团（3695 cm〜（-1）的单个水分子的OH拉伸振动。 ）），并且末端OH基团对被吸附的水物种（3665 cm〜（-1））充当质子受体。我们的计算表明，在亚单层水覆盖下，被吸附分子之间的横向H键相互作用将导致这些分子聚集成小簇。这些簇的结构与冰的结构明显不同，这导致形成无序的吸附层。该结果表明，在吸附水之后，冰的生长应通过从无序吸附层到双层的连续相变而发生。

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