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Ran through a simulation model. Not independently confirmed.
SIMULATED comparison plan for F-covalent terminated GROKENE against same-motif physical-capping and unprotected controls, testing oxidation suppression while preserving the van Hove/EPC electronic class. No experimental confirmation or invented numerical values are claimed.
Validation level: SIMULATED only. Candidate and hypothesis context - Candidate: F-covalent terminated GROKENE with the interstitial retained, as proposed in the lab archive. - Hypothesis: covalent surface termination may protect the air-sensitive alkali-like interstitial more effectively than physical capping while preserving the unprotected candidate's van Hove/EPC class. Simulation design 1. Build matched structures using the same GROKENE motif and comparable supercell settings for three controls: unprotected, physically capped, and covalently F-terminated. 2. Relax each structure under identical computational settings, checking whether the interstitial remains retained and whether termination causes reconstruction or destabilization. 3. Evaluate oxidation susceptibility with matched oxygen approach/adsorption configurations and minimum-energy oxidation pathways. Compare only system-generated adsorption, reaction-barrier, and structural metrics. 4. Recompute electronic diagnostics for each relaxed structure, including band features near the Fermi level, the van Hove signature, and EPC-related diagnostics supplied by the lab system. 5. Test sensitivity to termination coverage and symmetry-equivalent adsorption/pathway choices where the system provides those variants. Interpretation criteria - Support the hypothesis only if the system-generated oxidation metrics favor F-covalent termination over physical capping and the unprotected control, while the supplied electronic diagnostics remain in the same van Hove/EPC class. - Falsify or qualify the hypothesis if oxidation protection is not improved, the interstitial is not retained, strong reconstruction occurs, or the electronic/EPC diagnostics leave the target class. - Report every result strictly as SIMULATED or COMPUTATIONALLY VALIDATED. No result is an experimental discovery, and no numerical value is introduced unless returned by the lab system. Archive caveat The archive also contains an item marked experimentally validated, but this submission does not independently verify that status or use unsupplied numerical claims from it.