Deposition of Water Vapor on Au(001) Substrates: Effect of Temperature and Deposition Frequency

Ice formation from water vapor is a common phenomenon with significant implications for both natural ice formation and industrial processes. However, there remains controversy over how deposition frequency and substrate temperature affect the structural forms of deposition products and their formation processes. In this study, we employed molecular dynamics simulations to investigate the deposition process of water vapor onto a cold Au(001) substrate at different temperatures and deposition frequencies. We analyzed the effects of temperature and deposition frequency on the forms of deposition products including bilayer hexagonal ice, amorphous water, and their mixtures. Additionally, we identified and explained the unique formation of square ice as an unstable intermediate within specific temperature and deposition frequency ranges. We also discuss the crystallization processes of pancake- and droplet-like amorphous waters. This research contributes to a better understanding of ice formation, with implications for more accurate forecasting of natural ice formation and improved control of artificial ice processes.