Theoretical assessment of wettability on silane coatings: from hydrophilic to hydrophobic

The potential distribution and work function of a graphene surface modified by various types of silanes are investigated by first principles quantum mechanical calculations to establish its surface hydrophobicity hierarchy. It is found that the work function relies on the electronegativity of atoms on silane. The localization feature of interaction between silane and the graphene surface is demonstrated by the electron density difference. The work function is demonstrated to be a critical quantity in understanding the surface polarizability and thereby the surface wetting properties. By performing contact angle measurements experimentally using water as the probe fluid, surfaces grafted with different silanes show hydrophobicity variation that is found to follow the reverse trend to that of the proposed surface polarizability obtained through the work function calculation. The work function-dependent contact angle can be fitted with a linear equation.