Unravelling abnormal in-plane stretchability of two-dimensional metal–organic frameworks by machine learning potential molecular dynamics

• DOI: 10.1039/d3nr05966a
• Publication Date: 2024-01-16T03:21:55Z
• Authors: Dong Fan; Aydin Ozcan; Pengbo Lyu; Guillaume Maurin
• Keywords: 01 natural sciences; 0104 chemical sciences

The concept of negative in-plane stretchability is proposed taking a 2D MOF, namely NiF2(pyrazine)2, as a case study, combining high-precision first-principles calculations and machine-learning potential (MLP) approaches.