Fluorine Modification of the Surface of Diamondoids: A Time-Dependent Density Functional Study

We systematically study the fluorination of nanometer-sized diamond cages, diamondoids, by time-dependent density functional theory. We find that fluorination affects both the highest occupied and lowest unoccupied molecular orbitals. Partial fluorination may decrease the energy of the excited state, and the lowest unoccupied molecular orbital becomes less exposed to the environment around the fluorinated surface. These new features of fluorinated diamondoids could be very useful in several potential applications of fluorescent nanodiamonds such as nitrogen-vacancy center based sensing at nanoscale.