Optical Response of Diamond Nanocrystals as a Function of Particle Size, Shape, and Symmetry

The optical spectra of hydrogen-passivated diamond clusters (diamondoids) precisely defined in size and shape have been measured in the gas phase, i.e., under an environment similar to boundary conditions typically assumed by theory. Characteristic optical properties evolve for these wide band-gap semiconductor nanocrystals as a function of size, shape, and symmetry in the subnanometer regime. These effects have not previously been theoretically predicted. The optical response of the tetrahedral-shaped ${\mathrm{C}}_{26}{\mathrm{H}}_{32}$ diamond cluster [1(2,3)4] pentamantane is found to be remarkably similar to that of bulk diamond.