Identification of Water Hexamer on Cu(111) Surfaces
Sai Duan1, Igor Ying Zhang1, Zhen Xie2
1Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai, Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai 200433, People's Republic of China.
Abstract:
While being considered as the building block of ice on a hydrophobic metal surface, the global minimum of the water hexamer is still elusive, which has impeded our understanding of water/metal interfaces. Herein, we comprehensively investigate water hexamer on Cu(111) theoretically and propose the boat configuration as the new in situ adsorption configuration from the scanning tunneling microscope experiments. All existing experimental measurements can therefore be well reproduced. Calculations in high-level theories reveal that the boat configuration is indeed the global minimum under experimental conditions, solving a long-standing discrepancy.
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