Do Material Discontinuities in Silica Affect Vibration Modes?

Structural properties of bioinorganic composites are of current interest in the areas of drug delivery, bone repair, and biomimetics. In such composite systems, structural analysis is enhanced when we combine methods of spectroscopy and simulation. Depending on size and shape, structural discontinuities of inorganic matter may modulate the optical response of a bound molecule. Using density functional theory, we explore the effects of a local...