| Abstract
| - Monolayer adsorbed water on the β-cristobalite (100) surface is studied via classical molecular dynamicssimulations. The ordered two-dimensional (2D) tessellation ice structure (i.e., the four-membered and theeight-membered rings appear alternatively) is justified at low temperatures in the simulations. The stabilityof this possible new ice phase is further investigated by heating the system from 5 to 300 K. An order−disorder structural transition is observed between 100 and 200 K, featuring the melting process of the tessellationice. This process is characterized by the water oxygen−oxygen radial distribution function, the coordinationnumber, the distance vector between the center of mass of the oxygen and the hydrogen atoms in water, themean square displacement of oxygen in water, and the vibrational density of state. The above techniquesshow consistency on that the order−disorder transition temperature of the 2D tessellation ice is far below300 K. The 2D tessellation ice structure is also obtained via density functional calculations with differentgeneralized gradient approximations. By comparing the calculated adsorption and the lateral energies betweendifferent methods, we find that the melting temperature of the specific 2D ice structure is strongly methoddependent. Therefore, further experimental works are urged to justify this possible new ice phase and probeits stability.
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