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

TL;DR

This study uses advanced simulations to analyze the full tensors of 13C-13C J-coupling in diamond clusters, revealing the importance of anisotropic contributions and the influence of NV centers on coupling characteristics.

Contribution

First simulation of full nJKL tensors for 13C-13C J-coupling in diamond clusters including NV centers, highlighting anisotropic effects and NV influence.

Findings

Anisotropic contributions are essential in J-coupling tensors.

NV centers significantly affect 13C-13C J-coupling near vacancies.

Full tensor simulations provide detailed insights into nuclear spin interactions.

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.