Coronene-based metal–organic framework: a theoretical exploration

Abstract

With the help of first-principle calculations we have proposed a new 2D metal–organic framework (MOF) consisting of a –NH substituted coronene molecule and transition metals. Our study reveals that formation of such crystals is exothermic in nature, i.e. it is an energetically favourable process. The mode of magnetic coupling between the local magnetic moments and hence the overall magnetic moment of the MOF can be tuned by changing the transition metal. Not only the magnetic properties, but also the electronic structure of the MOF can be regulated from half-metal to spin-semiconductor to semimetallic–semiconductor by altering the metal center from Cr to Mn to Fe/Co. Our study also indicates that the change in the ligand structure and its anchoring group is also very effective in tuning the electronic properties of MOFs. The study of transport properties reveals that the half-metallic crystal possesses the maximum value of the spin-filtering efficiency, i.e. 100%.