Session H3: Collective Effects in Molecular Magnets
8:00 AM–11:00 AM, Tuesday, March 22, 2011
Room: Ballroom A3
Sponsoring Unit:
GMAG
Chair: Yosi Yeshurun, Ber-Ilan University
Abstract ID: BAPS.2011.MAR.H3.5
Abstract: H3.00005 : Electronic Structure and Transport Through Single Molecule Magnets
10:24 AM–11:00 AM
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Abstract
Author:
Kyungwha Park
(Dept. of Physics, Virginia Tech)
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 for information storage or devices. There have been so far significant experimental efforts to build and characterize monolayers of single-molecule magnets on various surfaces or single-molecule magnets connected to electrodes. There is need to understand changes of electronic and magnetic properties of single-molecule magnets in those environments using quantum mechanical simulations. We simulate, within density-functional theory, a nanostructure in which prototype single-molecule magnets Mn12 are adsorbed onto a gold surface. We investigate coupling between the Mn12 and the surface and discuss electronic structure and magnetic anisotropy of the Mn12 on a gold surface in comparison to an isolated Mn12. In addition, we present electron transport properties through a Mn12 bridged between gold electrodes, using the nonequilibrium Green's function method in conjunction with density-functional theory. We discuss a possibility of using a Mn12 molecule as a spin filter and an effect of interface geometry and bonding type on transport across a Mn12.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.H3.5