The first-principles calculation method has been used to obtain electronic structures of self-assembled monolayer of molecules of symmetric disulfides of benzoic acid with functional elements of H, F, and Br. It is found that these functional elements strongly alter the dipole moment of the molecule depending on their electronegativity and sizes. The molecular dipole moments and energy gaps are found to have nonlinear response to the high applied electric field typically used in nanoscience and nanotechnology applications.
展开▼
