Characterizing Water Structure at Diamond/Water Interface using a combination of MD Simulations, DFT Calculations and Spectroscopy*

The molecular structure of water at diamond/water interface is of prime importance to the field of nanotechnology, electronics and coatings. The interfacial water and its interactions have direct implications on the tribology, condensation and adhesion phenomena. Sum-frequency generation spectroscopy (SFG) is one of the experimental techniques which elucidates the structure of water at interfaces, however, the interpretation of the data is challenging. This is because the SFG signal depends upon molecular orientation, number density, and hyperpolarizability of the water molecules. In this work, we study the water structure at diamond/water interface using MD simulations and DFT calculations. Our simulations help in understanding the first ever collected SFG spectrum for water/diamond interface. This comprehensive approach has enabled us to thoroughly explore the structural and dynamic behavior of water molecules on diamond surfaces.