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Atomic structures of (a) clean, (b) hydrogenated, (c) ether oxygenated, and (d) hydroxylated diamond (100) surfaces. (e) Slab model of the ether oxygenated diamond (100) surface. Numbers marked aside are indices of C–C bond layers. White, gray, and red balls denote hydrogen, carbon, and oxygen atoms, respectively.
Electronic band structures for (a) NV0 and (b) NV− centers in bulk diamond in the 3 ×3 ×3 supercell. The red solid and blue dotted lines represent spin-up and spin-down states, respectively.
Formation energy E form for (a) NV0 and (b) NV− centers in diamond with clean (C), hydrogenated (H), ether oxygenated (O), and hydroxylated (OH) surfaces. (c) Formation energy difference △E between NV0 and NV−. E form of NV centers doped in bulk diamond is marked by horizontal dashed lines.
(a) Electric potential jump produced by a surface electric dipole layer. (b) Band bending close to the surface due to a dipole layer.
Electronic band structures for the NV centers in diamond with four different surfaces, NV0 in (a) C100_C_9, (b) C100_H_9, (c) C100_O_9, (d) C100_OH_9, and NV− in (e) C100_C_9, (f) C100_H_9, (g) C100_O_9, (h) C100_OH_9. The red solid and blue dotted lines represent spin-up and spin-down states, respectively. The vacuum level is set to zero and the Fermi level is marked by green dotted lines.
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