Hyperfine Interactions in the NV-(13)C Quantum Registers in Diamond Grown from the Azaadamantane Seed

Nanostructured diamonds hosting optically active paramagnetic color centers (NV, SiV, GeV, etc.) and hyperfine-coupled with them quantum memory (13)C nuclear spins situated in diamond lattice are currently of great interest to implement emerging quantum technologies (quantum information processing, quantum sensing and metrology). Current methods of creation such as electronic-nuclear spin systems are inherently probabilistic with respect to mutual location of color center electronic spin and (13)C nuclear spins. A new bottom-up approach to fabricate such systems is to synthesize first chemically appropriate diamond-like organic molecules containing desired isotopic constituents in definite positions and then use them as a seed for diamond growth to produce macroscopic diamonds, subsequently creating vacancy-related color centers in them. In particular, diamonds incorporating coupled NV-(13)C spin systems (quantum registers) with specific mutual arrangements of NV and (13)C can be obtained from anisotopic azaadamantane molecule. Here we predict the characteristics of hyperfine interactions (hfi) for the NV-(13)C systems in diamonds grown from various isotopically substituted azaadamantane molecules differing in (13)C position in the seed, as well as the orientation of the NV center in the post-obtained diamond. We used the spatial and hfi data simulated earlier for the H-terminated cluster C(510)[NV](-)H(252). The data obtained can be used to identify (and correlate with the seed used) the specific NV-(13)C spin system by measuring, e.g., the hfi-induced splitting of the m(S) = ±1 sublevels of the NV center in optically detected magnetic resonance (ODMR) spectra being characteristic for various NV-(13)C systems.