, Virginia Tech
[Host: Keith Williams]
Over the past decade, molecular magnets or single-molecule magnets
have drawn considerable attention due to observed magnetic quantum
tunneling and interference and a possibility of using them for
information storage or devices. There have been so far significant
efforts to build and characterize thin films or monolayers of
single-molecule magnets on surfaces or single-molecule magnets bridged
between electrodes. However, there is need to understand changes of
the properties of single-molecule magnets in those environments using
atomic-scale simulations. In this regard, we simulate, within
density-functional theory, a nanostructure in which prototype Mn12
molecules are adsorbed via a thiol group onto a gold surface.
Based on a supercell calculation, we investigate how much charge and
spin are transferred between a Mn12 molecule and the metal surface.
In addition, we compare the electronic structure and magnetic
properties of the nanostructure with those of an isolated Mn12 molecule
in the absence and presence of spin-orbit interaction.
Friday, April 25, 2008
Physics Building, Room 204
Note special time.
Note special room.
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