Formation and properties of a terpyridine-based 2D MOF on the surface of water. (13th May 2016)

• Record Type: Journal Article
• Authors: Koitz, Ralph; Hutter, Jürg; Iannuzzi, Marcella
• Is Part Of: 2D materials. Volume 3:Number 2(2016)
• Publication Date: 2016-05-13
• Subjects: molecular dynamics -- density functional theory -- water/air interface -- metal-organic framework; Graphene -- Periodicals; Materials science -- Periodicals; Nanostructured materials -- Periodicals; 620.115
• DOI: 10.1088/2053-1583/3/2/025026
• Languages: English
• ISSNs: 2053-1583

Abstract

Abstract: Two-dimensional networks inspired by graphene are of prime importance in nanoscience. We present a computational study of an infinite molecular sheet confined on a water surface to assess its properties and formation mechanism. Terpyridine-based ligand molecules are interlinked by Zn ions to form an extended 2D metal-organic framework. We show that the network is stable on the water surface, and that the substrate affects the dynamic properties of the sheet, exhibiting a confining effect and flattening the sheet by 30%. We use metadynamics to characterize the process of network formation and breaking and determine an intra-network binding energy of 143 kJ mol −1 . Based on this mechanistic insight we propose that the 2D network strength can be tuned by varying the rigidity of the ligand through its chemical structure.