Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics

We present the calculation of vibrational sum frequency generation for molecules adsorbed on a semiconductor surface via density functional theory-based molecular dynamics. Using an efficient approach relying on the Gaussian and plane waves method and density functional perturbation theory, acetonitrile adsorbed on a rutile (110) surface has been studied, the vapor solid interface of which has recently been investigated experimentally. Further analysis of the orientation of the acetonitrile molecules directly adsorbed on the rutile (110) surface agrees well with parameters derived from experiment. This opens a promising way for detailed study of semiconductor interfaces, which is of particular importance with respect to numerous applications such as, for instance, in materials design.