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Articles 1 - 4 of 4
Full-Text Articles in Physics
Electronic-Structure-Based Investigation Of Magnetism In The Fe8 Molecular Magnet, Mark R. Pederson, Jens Kortus, S. N. Khanna
Electronic-Structure-Based Investigation Of Magnetism In The Fe8 Molecular Magnet, Mark R. Pederson, Jens Kortus, S. N. Khanna
Physics Publications
We have performed density-functional-based electronic structure calculations on a single Fe8 molecular nanomagnet. Our calculated total moments and local moments are in excellent agreement with experiment. By including spin–orbit coupling we determine the easy, medium, and hard axes and find the ordering of the principle axes also agrees with experiment. From our calculated anisotropy Hamiltonian, we calculate the oscillations in the tunnel splittings and compare to the experimental results.
Caging Of Ni Clusters By Benzene Molecules And Its Effect On The Magnetism Of Ni Clusters, B. K. Rao, P. Jena
Caging Of Ni Clusters By Benzene Molecules And Its Effect On The Magnetism Of Ni Clusters, B. K. Rao, P. Jena
Physics Publications
Global optimization of the geometry of small Ni clusters interacting with benzene molecules yields equilibrium structures where the Ni atoms find themselves caged between the benzene molecules. This leads to quenching of the Ni magnetic moment in most of the complexes even though the structure of the caged Ni clusters remain relatively unchanged from their otherwise free gas phase geometry. The accuracy of these predictions, based on density functional theory with generalized gradient approximation for exchange and correlation, is established by the good agreement achieved between the calculated and available experimental dissociation energies and ionization potentials.
Spectroscopy Of Ni-N(Benzene)(M) Anion Complexes, B. K. Rao, P. Jena
Spectroscopy Of Ni-N(Benzene)(M) Anion Complexes, B. K. Rao, P. Jena
Physics Publications
Total energy calculations based on the generalized gradient approximation to the density functional theory reveal that the Ni(benzene) and Ni(benzene)2 anions are unstable against autodetachment of the additional electron while other anion complexes containing more than one Ni atom are stable. Although the adiabatic electron affinities increase with Ni content, they are significantly smaller than those in pure Ni clusters containing the same number of Ni atoms. The difference between adiabatic electron affinities and vertical detachment energies are around 0.2 eV in most cases, indicating that the equilibrium geometries of Nin(benzene)−m are not significantly altered from their corresponding neutral geometries. …
Magnetic Moment And Anisotropy In Fencom Clusters, J. Kortus, T. Baruah, M. R. Pederson, C. Ashman, Shiv N. Khanna
Magnetic Moment And Anisotropy In Fencom Clusters, J. Kortus, T. Baruah, M. R. Pederson, C. Ashman, Shiv N. Khanna
Physics Publications
Electronic structure calculations of FenCom (n+m=5 and 13) are used to examine the effects of alloying on the magnetic moment and magnetic anisotropies. Our density-functional studies show that many mixed clusters have moments comparable to or higher than the pure clusters. The mixed clusters, however, have very low anisotropies and could be ideal as soft magnetic materials. It is shown that shape, composition, and compositional ordering must be considered for optimization of anisotropy energies.