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arXiv · 2204.14054

Simulation of indirect 13C-13C J-coupling tensors in diamond clusters hosting the NV center

A. Nizovtsev·A. Pushkarchuk·S. Kuten·D. Michels·D. Lyakhov·N. Kargin·S. Kilin
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Abstract

Using the ORCA 5.0.2 software package we have simulated for a first time the full tensors nJKL (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 usually considered isotropic scalar nJ-coupling constant the anisotropic contributions to the nJ-coupling tensor are essential. We have also shown 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.

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A. Nizovtsev, A. Pushkarchuk, S. Kuten, D. Michels, D. Lyakhov, N. Kargin, S. Kilin. 2022-04-29. Simulation of indirect 13C-13C J-coupling tensors in diamond clusters hosting the NV center. https://arxiv.org/abs/2204.14054

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