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Defective nanostructures with a surface termination are the focus of this work. In order to elucidate the influence of the defect on the properties of nanomaterials, we take hydrogen terminated nanodiamonds. Various vacancy defect centers are separately embedded in a nanodiamond at different positions. These include some of the known defects, such as the charged nitrogen-vacancy (NV−), the silicon-vacancy (SiV0), the germanium-vacancy (GeV0), the phosphorous-nitrogen (PN), and the nickel-vacancy (NiV−). For these defective nanodiamonds, we probe the influence of the defect type, its position, as well as the size of the nanodiamond through their structural and electronic features. A detailed and comparative analysis is provided here, based on quantum mechanical simulations. Our results shed light into the inherent differences of these defects in nanodiamonds, allowing for a better understanding of defective nanostructures. In the end, we discuss the potential of tuning their characteristics in view of novel nanotechnological applications. PAPER 2019

Electronic features of vacancy, nitrogen, and phosphorus defects in nanodiamonds