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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. …