Surface Controlled Magnetic Anisotropy of Lanthanide Double Decker Complexes Acting as SMMs. Does Magnetic Properties Alter Upon Fabrication?

 

Rizwan Nabi and Gopalan Rajaraman* Indian Institute of Technology Bombay

 

*Email: rajaraman[at]chem.iitb.ac.in

 

Retaining the magnetic properties of Single Molecule Magnets (SMMs) on surfaces is one of the great challenge in taking these molecules to end-user applications. Molecular structure and the associated magnetic properties of molecules alter upon adsorption on surface and very little is known on the origin of such alterations. Here, we have applied a combination of periodic density functional methods and ab initio calculations for the estimation of magnetic properties of Lanthanide SMMs on Au(111) and MgO/Ag(100) surface. Single molecule magnets offer attractive avenue for miniaturisation of storage devices and has potential applications in spintronics and quantum computing. In lanthanide based SMMs, the blocking temperatures are raised to as high as 80 K1, however the practical utility remain elusive unless such effects are demonstrated on surfaces. As surface deposition remains the primary way to address the molecule for a possible read-out, it is important to understand how the properties/structure of the molecule alter upon adsorption. Computational tools are indispensable in this regard, as they offer atomistic structure of molecules on surfaces and yield insights into its magnetic properties.

 

 

 

Figure: Shows ground state and first excited state gz axes of [DyPc2H]. a) on Au(111). b) on MgO/Ag(100). c) and its mechanism of relaxation on MgO/Ag(100).

 

References:

(1) Guo, F.-S.; Day, B. M.; Chen, Y.-C.; Tong, M.-L.; Mansikkamäki, A.; Layfield, R. A. Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet. Science 2018, 362 (6421), 1400.