  The electronic properties of chemically functionalized nanodiamonds are
studied using density functional theory calculations. HOMO-LUMO gap 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.
