Unravelling abnormal in-plane stretchability of two-dimensional metal–organic frameworks by machine learning potential molecular dynamics
Dong Fan, Aydın Özcan, Pengbo Lyu, Guillaume Maurin
Abstract
The concept of negative in-plane stretchability is proposed taking a 2D MOF, namely NiF 2 (pyrazine) 2 , as a case study, combining high-precision first-principles calculations and machine-learning potential (MLP) approaches.
Topics & Concepts
Materials scienceMolecular dynamicsNanoscopic scaleFabricationNanotechnologyAnisotropyPlane (geometry)Metal-organic frameworkChemical physicsBiological systemChemistryComputational chemistryOpticsPhysicsMedicinePathologyGeometryAdsorptionAlternative medicineOrganic chemistryBiologyMathematicsMachine Learning in Materials ScienceMetal-Organic Frameworks: Synthesis and ApplicationsLuminescence and Fluorescent Materials