First-principles study of a monolayer of single-molecule magnets Mn12 on a gold surface
Abstract
Over the past decade, single-molecule magnets have drawn considerable attention due to observed magnetic quantum tunneling and interference and a possibility of using them in devices. There have been significant experimental efforts to build and characterize thin films or monolayers of single-molecule magnets on surfaces or single-molecule magnets bridged between electrodes. In parallel, theoretical models have been proposed to understand the properties of single-molecule magnets coupled to a metal substrate. However, there do not exist atomic-scale simulations on this complex system. We simulate, within density-functional theory, prototype Mn12 molecules adsorbed via a thiol group onto a gold surface. We investigate how strongly a Mn12 molecule is coupled to the metal surface and how much charge and spin moments are transferred between a Mn12 molecule monolayer and the metal surface. In particular, we compare the electronic and magnetic properties of the Mn12 monolayer on a gold surface with those of an isolated Mn12 in the presence of spin-orbit interaction. Our results may shed light into tailoring of the magnetic properties of nanomagnets as a result of electronic transfer from a proximal metallic surface.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2008
- Bibcode:
- 2008APS..MARQ32005B