论文标题
托有NV中心的钻石簇中间接13C 13C J耦合张量的模拟
Simulation of indirect 13C-13C J-coupling tensors in diamond clusters hosting the NV center
论文作者
论文摘要
使用ORCA 5.0.2软件包，我们首次模拟了完整的张量NJKL（K，L = X，Y，Z），描述了H-Bond J耦合在H-ter-termed Diamond类似的钻石簇C10H16（Adamantane）（Adamantane）和C35H36和C35H36和C35H36以及C333 [NV-nv-nv-nv-nv-nv-nv-nv-nv-nv-nv-nv-nv] H36中的N键耦合。我们发现，除了通常考虑的各向同性标量NJ偶联常数外，对NJ偶联张量的各向异性贡献至关重要。我们还表明，NV中心的存在会影响J耦合特性，尤其是在NV中心空缺附近的13C-13C对的情况下。
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.
