Легирование кристаллических структур

★ 7.5 · general

structure-doping is a Claude Code skill that performs substitutional doping of crystalline structures — replacing host atoms with dopant atoms, building alloy surfaces, and introducing heteroatoms into a material. It operates via the catgo_structure tool with the replace_atom action, enabling single-atom substitution by index (e.g., Ni → Fe at atom_index=8) or sequential replacements to construct ordered or random alloys such as Pt3Ni, PtNi, or CuZn with controlled layer-by-layer composition. After doping, the skill verifies the result with catgo_view and submits a geo_opt relaxation in VASP; for magnetic dopants like Fe, Co, and Mn it applies spin polarization (ISPIN=2) and DFT+U corrections. Typical use cases include catalyst tuning (Fe-doped NiOOH for OER, N-doped graphene for ORR), band engineering (Al-doped ZnO, Nb-doped TiO2), and single-atom catalyst modeling (Pt in CeO2, Fe in N-doped carbon).