Fig. 5: Simulated cascade self-repairing steps dictated by nonclassical reversible radiolysis based on AIMD method. | Nature Communications

Fig. 5: Simulated cascade self-repairing steps dictated by nonclassical reversible radiolysis based on AIMD method.

From: Unravelling nonclassical beam damage mechanisms in metal-organic frameworks by low-dose electron microscopy

Fig. 5

a The simplified representation of structural models with multiple broken Hf–O bonds between BDC linkers and Hf6O4(OH)4 nodes and viewed along the [001] projection. The red rectangles refer to broken BDC linkers that undergo cascade self-repairing steps, the rest BDC linkers are denoted as yellow rectangles, and the blue square refers to Hf6O4(OH)4 nodes. b Time-dependent evolution of pPDFs for Hf–O pairs in serial trajectories simulated by AIMD. (left panel) pPDF profiles at (001) equatorial plane; (right panel) pPDF profiles along [001] direction. c The evolution of critical dose with different dose rates. The error bars are standard deviations. d The serial trajectories evolved during cascade self-repairing process. The recovery sequence of BDC linkers is numbered.

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