Effect of substrate on characteristics of the Mn₃ dimer

Single-molecule magnets (SMMs) are considered candidates for next generation information technology. These molecules possess high spin and their ground states can be tuned. The Mn₃ dimer is such an example in which the Mn₃ triangles are connected via linkers to form either the ferromagnetic (FM) or the antiferromagnetic (AFM) ground state. One challenge for SMMs is finding a suitable substrate that keeps their magnetic properties intact. We present results of our spin-polarized density functional theory calculations of the adsorption and interactions of Mn₃ dimers on graphene and monolayer hexagonal boron nitride (h-BN). We show that while graphene is benign, h-BN has interesting interaction with the SMMs. We compare the effect of these two substrate on the magnetic properties and electronic structure of the Mn₃ dimers. We also show that charge corrections need to be accounted for in the calculations for reliable description of the isolated as well as supported Mn₃ dimers. Results will be compared with available and ongoing experimental results.