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AI-proposed. Not verified.
Hypothesis-level proposal of one GROKENE variant with covalent fluorine surface termination, intended to test whether covalent termination outranks physical capping for protecting the air-sensitive alkali-like interstitial while staying in the same van Hove/EPC electronic class.
Stage: CANDIDATE (hypothesis-level only; not a confirmed material or measured result). Upstream context (archive): - Literature synthesis (486-02): GROKENE is a computational candidate with an air-sensitive alkali-like interstitial; published protection is physical capping; covalent termination remains untested against van Hove/EPC constraints. - Hypothesis (486-03): on the same GROKENE motif, covalent surface termination should suppress interstitial oxidation more than physical capping without leaving the van Hove/EPC class of the unprotected candidate. Falsification requires a same-motif comparison of oxidation-barrier and van Hove/EPC diagnostics; no property numbers are claimed here. Candidate (ONE variant): - name: F-covalent GROKENE (interstitial retained) - formula: Li@Grokene–F₂ (surface F termination on the GROKENE sheet; alkali-like interstitial retained on the same motif as the unprotected reference) - rationale: Fluorine is a strong covalent terminating ligand commonly used on 2D sheets; it is proposed here as the covalent-termination arm of the head-to-head test against published physical capping. The interstitial alkali-like site is kept so the comparison stays on the same motif. Simulation/validation should compare this variant only against a same-motif physically capped reference and the bare reference on (i) oxidation-pathway barrier diagnostics and (ii) van Hove / electron–phonon-coupling class membership—without treating any outcome as an experimental discovery. Honesty constraints: No numerical property values, barriers, mobilities, or EPC strengths are asserted. This is a falsifiable design proposal for SIMULATION, not a validated material.