水在Fe3O4（001）上结块
Water Agglomerates on Fe3O4(001)
摘要：
确定吸附在固体表面上的水的结构是一项非常困难的任务，并且推动了实验和理论技术的极限。在这里，我们跟踪Fe 3 O 4（001）上的水团聚体的演变;这是一种与现代技术和自然环境相关的复杂矿物表面。强OH-H2O键驱动部分解离的水二聚体在低覆盖率的形成，但表面重建限制了这种物种的密度为每单位细胞一个。随着覆盖度的增加，二聚体充当进一步水分子的锚，首先导致部分解离的水三聚体，然后形成覆盖整个表面的环状氢键网络。解开这个复杂性需要协调应用几个国家的最先进的方法。定量程序升温脱附（TPD）揭示了稳定结构的覆盖范围，单色X射线光电子能谱学（XPS）显示部分解离的程度，和非接触式原子力显微镜（AFM）使用CO官能化的尖端提供了一个直接查看团聚体结构。总之，这些数据提供了一个严格的测试的最低能量配置确定通过范德华密度泛函理论（DFT）为基础的遗传搜索。
英文摘要：
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex mineral surface relevant in both modern technology and the natural environment. Strong OH-H2O bonds drive the formation of partially-dissociated water dimers at low coverage, but a surface reconstruction restricts the density of such species to one per unit cell. The dimers act as an anchor for further water molecules as the coverage increases, leading first to partially-dissociated water trimers, and then to a ring-like, hydrogen-bonded network that covers the entire surface. Unraveling this complexity requires the concerted application of several state-of-the-art methods. Quantitative temperature programmed desorption (TPD) reveals the coverage of stable structures, monochromatic x-ray photoelectron spectroscopy (XPS) shows the extent of partial dissociation, and non-contact Atomic Force Microscopy (AFM) using a CO-functionalized tip provides a direct view of the agglomerate structure. Together, these data provide a stringent test of the minimum energy configurations determined via a van der Waals density functional theory (DFT)-based genetic search.
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