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Visualizing the spin of individual molecules
C. Iacovita, M. V. Rastei, B. W. Heinrich +4
Low-temperature spin-polarized scanning tunneling microscopy is employed to study spin transport across single Cobalt-Phathalocyanine molecules adsorbed on well characterized magne…
Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate
Kyungwha Park, Mark R. Pederson, Tunna Baruah +7
It has been shown within density-functional theory that in Mn-acetate there are effects due to disorder by solvent molecules and a coupling between vibrational and electroni…
Ab initio Simulations of Fe-based Ferric Wheels
A. V. Postnikov, Jens Kortus, Stefan Bluegel
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) i…
Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn single molecule magnet
Jens Kortus, Tunna Baruah, N. Bernstein +1
We report the electronic structure and magnetic ordering of the single molecule magnet [MnO(2,2'-biphenoxide)Br] based on first-principles all-elec…
Vibrationally induced fourth-order magnetic anisotropy and tunnel splittings in Mn_{12}
Mark R. Pederson, Noam Bernstein, Jens Kortus
From density-functional-theory (DFT) based methods we calculate the vibrational spectrum of the Mn_{12}O_{12}(COOH)_{16}(H_2 O)_4 molecular magnet. Calculated infrared intensities…