title: Ab initio studies of fluorine passivation on the electronic structure of the NV- defect in nanodiamond.
abstract: We have investigated using density functional theory the effect of fluorine termination of a (001) diamond surface on the electronic energy levels of an NV- centre buried beneath the surface. We find that, like OH termination, fluorine passivates the surface and reduces the influence of the surface on the electronic properties of the NV- centre. The results have significance for the optical properties of NV- defects in nanodiamonds.
authors: College of Engineering, Mathematics and Physical Sciences, University of Exeter Stocker Road, Exeter EX4 4QL, United Kingdom.
authors: H
authors: H
authors: Pinto
authors: D W
authors: DW
authors: Palmer
authors: R
authors: R
authors: Jones
authors: J P
authors: JP
authors: Goss
authors: P R
authors: PR
authors: Briddon
authors: S
authors: S
authors: Oberg
mesh_terms: D003198:Computer Simulation; D018130:Diamond / Q000737:chemistry*; D004579:Electron Transport; D005461:Fluorine / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
chemical_list: D005461:Fluorine; D018130:Diamond