Интеркаляция атомов в слоистые материалы

★ 7.5 · general

structure-intercalation is a Claude Code skill that inserts guest atoms or ions into the interlayer spaces of layered host materials using the catgo_intercalation tool. It supports auto, tetrahedral, octahedral, and custom placement modes, accepts any intercalant species (Li, Na, K, Mg, H), and allows specifying the number of intercalants per call. A typical workflow chains catgo_fetch to retrieve the host structure, catgo_structure to build a supercell, catgo_intercalation to place the guest, catgo_view to verify geometry, and catgo_workflow_engine to run DFT relaxation and compute the average intercalation voltage from total-energy differences. The skill targets battery electrode modeling for Li-ion and Na-ion systems such as LiCoO2 and layered oxides, as well as supercapacitor and 2D-material studies in MXenes, MoS2, and graphite where ion insertion drives exfoliation or interlayer chemistry modification.