Dresden 2014 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 49: Spintronics (organized by MA)
TT 49.6: Talk
Tuesday, April 1, 2014, 15:00–15:15, HSZ 401
Magnetic and electronic properties of Ni2S2O2N6C57H78P+ on Au(111) — •Kai Trepte, Claudia Martin, and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, Germany
The electronic and magnetic properties of a Ni2+ dimer including a PPh3- ligand in contact with a Au(111) surface have been measured [1]. We will present theoretical calculations using DFT (with and without van der Waals interactions) including only the PPh3- ligand binding on the Au(111) surface in order to determine the magnetic exchange and anisotropy. We will discuss charge transfer and the bonding situation for the favored binding position in more detail. Finally we will compare these results with a calculation of the dimer on the surface including geometry changes and charge transfer.
M. Golecki et al. Chemisorption of exchange-coupled [Ni2L(dppba)]+ complexes on gold by using ambidentate 4-(diphenylphosphino)benzoate co-ligands. Chemistry - A European Journal, 19(24):7787-7801, 2013.