Atomistic level study of wettability of hydrogen passivated silicon oxide surface

In this work, quantum mechanical method is applied to study the wetting phenomenon on hydrogen passivated silicon oxide surface at atomistic level. The wettability parameters, such as cohesion and adhesion energies, contact angle and the spreading coefficient for water on hydrogen passivated silicon oxide surfaces are calculated using density functional theory. The change in cohesion energy and contact angle with change in the number of water layers placed on the silicon oxide surface is also analyzed. Once the number of water monolayers added to the surface become three or more, the cohesion energy and the contact angle become invariant. The computational results for the wettability parameters are compared for two different functionals i.e., B3LYP and M06. This study could open up a new research area in “quantum wetting”.