| AVS 66th International Symposium & Exhibition | |
| Magnetic Interfaces and Nanostructures Division | Thursday Sessions |
| Session MI-ThP |
| Session: | Magnetic Interfaces and Nanostructures Poster Session |
| Presenter: | Rainier Berkley, University of Central Florida |
| Authors: | R. Berkley, University of Central Florida Z. Hooshmand, University of Central Florida T.S. Rahman, University of Central Florida |
| Correspondent: | Click to Email |
Single-molecular magnets (SMMs) are molecules that function as nanoscale magnets below their blocking temperature. These systems have become of increasing interest due to their potential applications for magnetic technologies, since they display many unique quantum phenomena and their structures can be tuned to modify their magnetic and quantum properties. However, in order for SMMs to be applicable for magnetic technology they must retain stability both in their structures and their magnetic moments during and after the deposition process. Due to the complicated nature of magnetic interactions with substrates, the effects of magnetic materials on substrates are not fully understood. Therefore, in order to fully understand these systems a study of the interactions between a well-characterized SMM and substrate at the most fundamental level is required. For this purpose, we have studied the interactions of a [Mn3]2 dimer1 with graphene using Density Functional Theory (DFT) calculations. The [Mn3]2 dimer can exhibit two different ground states: ferromagnetic (FM) and anti-ferromagnetic (AFM). Our calculations for the spin of both the FM and AFM configurations of the isolated [Mn3]2 dimers in gas phase, agree with experimental results (S=12 and 0 respectively)1 only when the dimers are charged (+2). More importantly, our calculations reveal that graphene is inert; thus, hardly affecting the magnetic properties of the FM and AFM dimers and that both dimers display the same spin as in their isolated gas phase structures after deposition. These results are further confirmed by charge redistribution analysis in which there are no strong charge distribution from/to molecules to/from graphene and the spin density remains almost intact after interactions of molecules with substrate. Our results provide insights into the design of coupled SMM/substrate systems, namely [Mn3]2 dimer on graphene.
1 Nguyen et al. J. Am. Chem. Soc. 2015, 137, 7160−7168.
* This work is supported by DOE-DE-SC0019330