Controlling the Electronic Properties of Nanodiamonds via Surface Chemical Functionalization: A DFT Study

The electronic properties of chemically
functionalized nanodiamonds
are studied using density functional theory calculations. HOMO–LUMO
gaps and relative stabilities are calculated for different surface
functionalization schemes and diamond nanocrystal morphologies. The
effects of chemical decoration on the size and nature of the HOMO–LUMO
gap of the various systems considered are discussed in detail. We
conclude that surface chemical functionalization has the potential
to become an accessible route for controlling the electronic properties
of nanodiamonds.