AUTHOR=Nizovtsev Alexander , Pushkarchuk Aliaksandr , Kuten Semen , Michels Dominik , Lyakhov Dmitry , Kargin Nikolai , Kilin Sergei TITLE=Indirect interaction of 13C nuclear spins in diamond with NV centers: simulation of the full J-coupling tensors JOURNAL=Frontiers in Quantum Science and Technology VOLUME=3 YEAR=2024 URL=https://www.frontiersin.org/journals/quantum-science-and-technology/articles/10.3389/frqst.2024.1332264 DOI=10.3389/frqst.2024.1332264 ISSN=2813-2181 ABSTRACT=

Recent experiments on the detection, imaging, characterization and control of multiple ¹³C nuclear spins, as well as of individual ¹³C–¹³C dimers in diamond using a single nitrogen-vacancy (NV) center as a sensor, along with the impressive progress in increasing the spectral resolution of such sensor (up to sub-Hertz), have created a request for detailed knowledge of all possible spin interactions in the studied systems. Here, we focus on the indirect interaction (J-coupling) of ¹³C nuclear spins in diamond, which was not previously taken into account in studies of NV centers. Using two different levels of the density functional theory (DFT), we simulated the full tensors ⁿJ_KL (K, L = X, Y,Z), describing n-bond J-coupling of nuclear spins ¹³C in H-terminated diamond-like clusters C₁₀H₁₆ (adamantane) and C₃₅H₃₆, as well as in the cluster C₃₃[NV⁻]H₃₆ hosting the negatively charged NV⁻ center. We found that, in addition to the usually considered isotropic scalar ⁿJ-coupling constant, the anisotropic contributions to the ⁿJ-coupling tensor are essential. We also showed that the presence of the NV center affects the J-coupling characteristics, especially in the case of ¹³C–¹³C pairs located near the vacancy of the NV center.