Water Adsorption On Clean Ni(111) And P(2×2)-ni(111)-o Surfaces Calculated From First Principles

S. Wippermann; W. G. Schmidt

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Water Adsorption On Clean Ni(111) And P(2×2)-ni(111)-o Surfaces Calculated From First Principles

机译：根据第一性原理计算的清洁Ni（111）和P（2×2）-ni（111）-o表面上的水吸附

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A systematic and comprehensive analysis of the adsorption of water monomers, small water clusters, and water thin films on clean and oxygen-predosed Ni(111) surfaces is performed. For the clean Ni surface, the formation of water hexamers (and possibly also incommensurate icelike bilayers) is favored. The total-energy results as well as the calculated vibrational frequencies for water adsorbed on the p(2 × 2)-Ni(111)-O surface suggest a reinterpretation of recent experimental data [M. Nakamura and M. Ito, Phys. Rev. Lett. 94, 035501 (2005)] in terms of single water monomers adsorbed on top of Ni and the formation of (islands of) an icelike bilayer.

机译：对水单体，小的水团簇和水薄膜在干净的和氧掺杂的Ni（111）表面上的吸附进行了系统的综合分析。对于干净的镍表面，有利于水六聚体（可能还有不相称的冰状双层）的形成。吸附在p（2×2）-Ni（111）-O表面的水的总能量结果以及计算出的振动频率建议重新解释最近的实验数据[M. Nakamura和M. Ito，物理学。牧师94，035501（2005）]就单个水单体吸附在Ni顶部和形成冰状双层（岛）而言。

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《Physical review》 |2008年第23期|982-988|共7页
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S. Wippermann; W. G. Schmidt;
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ab initio calculations of adsorbate structure and reactions; hydrogen bonding; hydrophilic effects;

机译：从头计算吸附物的结构和反应;氢键;亲水作用;

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Water Adsorption On Clean Ni(111) And P(2×2)-ni(111)-o Surfaces Calculated From First Principles

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