Germanium-vacancy (GeV) color centers in diamond are superior to other color centers in terms of luminescence intensity. The Ge-doping process is key to the successful preparation of GeV color centers in diamond. In this study, the formation mechanism of GeV color centers is explored via first-principles calculations of the adsorption and migration of Ge on the (001) surface of diamond. The results reveal that Ge atoms on the surface of completely hydrogenated diamond have a negative adsorption energy, indicating that they cannot be adsorbed. In contrast, the adsorption energy of Ge atoms on the surface of non-perhydrogenated diamond is relatively large, which indicates that the surface of non-perhydrogenated diamond can adsorb Ge atoms. When Ge atoms are closer to hydrogen defects, their adsorption energy is greater. As the extent of hydrogen deficiency increases, the overall adsorption energy increases accordingly. The hydrogen deficiency of the diamond surface may determine the extent of the Ge content on the diamond surface. Magnetic moment, differential charge, and Bader analyses reveal that charge is transferred between Ge and carbon atoms on the diamond surface. In addition, the Ge and carbon atoms form covalent bonds at positions where the adsorption energy is maximum. Finally, the migration of Ge atoms on the diamond surface enables them to reach a stable position easily.

金刚石中的锗空位 (GeV) 色心在发光强度方面优于其他色心。Ge 掺杂工艺是成功制备钻石中 GeV 色心的关键。本研究通过Ge在金刚石(001)表面的吸附和迁移的第一性原理计算，探讨了GeV色心的形成机制。结果表明，完全氢化金刚石表面的Ge原子具有负的吸附能，表明它们不能被吸附。相比之下，非全氢化金刚石表面对Ge原子的吸附能较大，说明非全氢化金刚石表面可以吸附Ge原子。Ge原子越靠近氢缺陷，其吸附能越大。随着缺氢程度的增加，总吸附能也相应增加。金刚石表面的缺氢可决定金刚石表面Ge含量的程度。磁矩、微分电荷和贝德分析表明，电荷在金刚石表面的 Ge 和碳原子之间转移。此外，Ge和碳原子在吸附能最大的位置形成共价键。最后，Ge原子在金刚石表面的迁移使它们很容易到达一个稳定的位置。和 Bader 的分析表明，电荷在金刚石表面的 Ge 和碳原子之间转移。此外，Ge和碳原子在吸附能最大的位置形成共价键。最后，Ge原子在金刚石表面的迁移使它们很容易到达一个稳定的位置。和 Bader 的分析表明，电荷在金刚石表面的 Ge 和碳原子之间转移。此外，Ge和碳原子在吸附能最大的位置形成共价键。最后，Ge原子在金刚石表面的迁移使它们很容易到达一个稳定的位置。