Building blocks for two-dimensional metal–organic frameworks confined at the air–water interface: an ab initio molecular dynamics study

Abstract

Two-dimensional molecular sheets are of prime interest in nanoscience and technology. A promising class of such materials is 2D metal–organic frameworks (MOFs), assembled by cross-linking precursors with metal ions. It was recently demonstrated that such MOFs can be synthesized from monomers confined at an air–water interface. In order to elucidate this process at the atomic scale, we study a large flat tris-terpyridine-derived molecule (TTPB) on a water surface using ab initio molecular dynamics. We investigate the properties of the Show more