A Molecular Dynamics Study on the Water/Metal Interfacial Potential
A Molecular Dynamics Study on the Water/Metal Interfacial Potential
复制标题
水/金属界面势的分子动力学研究
DOI：
10.1002/bbpc.198800326
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
K. Heinzinger
中科院分区：
文献类型：
--
作者：
E. Spohr;K. Heinzinger
已经针对不同程度的表面覆盖度对铂单晶 (100) 平面上的水进行了多次分子动力学模拟。水分子的方向主要由水-水相互作用决定，即使在低覆盖率下也是如此，因为水分子在表面上分布不均匀。计算出的功函数变化与实验结果吻合良好。
Several Molecular Dynamics simulations of water on the (100) plane of a platinum single crystal have been performed for different degrees of surface coverage. The orientation of the water molecules is mainly determined by the water-water interactions which is even true at low coverage as the water molecules are not distributed uniformly on the surface. The calculated work function change is in good agreement with experimental results.