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Full-Text Articles in Physics
Photoelectron Spectroscopic And Theoretical Studies Of Fem−(Coronene)N (M=1,2, N=1,2) Complexes, Xiang Li, Soren Eustis, Kit H. Bowen, Anil K. Kandalam, Puru Jena
Photoelectron Spectroscopic And Theoretical Studies Of Fem−(Coronene)N (M=1,2, N=1,2) Complexes, Xiang Li, Soren Eustis, Kit H. Bowen, Anil K. Kandalam, Puru Jena
Physics Publications
Fem(coronene)n (m=1,2, n=1,2) cluster anions were generated by a laser vaporization source and studied by anion photoelectron spectroscopy. Density functional theory was used to calculate the structures and the spin multiplicities of those clusters as well as the electron affinities and photodetachment transitions. The calculated magnetic moments of Fe1(coronene)1 and Fe2(coronene)1 clusters suggest that coronene could be a suitable template on which to deposit small iron clusters and that these in turn might form the basis of an iron cluster-based magnetic material. Fe1(coronene)2 and Fe2(coronene)2 cluster anions and their corresponding neutrals prefer the sandwich-type structures, and the ground state structures …
Structure And Stability Of Co-N(Pyridine)(M)(-) Clusters: Absence Of Metal Inserted Structures, B. Douglas Edmonds, A. K. Kandalam, S. N. Khanna, X. Li, A. Grubisic, I. Khanna, K. H. Bowen
Structure And Stability Of Co-N(Pyridine)(M)(-) Clusters: Absence Of Metal Inserted Structures, B. Douglas Edmonds, A. K. Kandalam, S. N. Khanna, X. Li, A. Grubisic, I. Khanna, K. H. Bowen
Physics Publications
A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con(pyridine)−m clusters. It is predicted that the ground state of Co(pyridine)− is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2(pyridine)−, a ground-state structure is predicted in which the Co2 diametric moiety is inserted …
Geometry And Electronic Structure Of V-N(Bz)(M) Complexes, Anil K. Kandalam, B. K. Rao, P. Jena, Ravindra Pandey
Geometry And Electronic Structure Of V-N(Bz)(M) Complexes, Anil K. Kandalam, B. K. Rao, P. Jena, Ravindra Pandey
Physics Publications
First-principles calculations based on the generalized gradient approximation to the density functional theory are performed to explore the global geometries, ground-state spin multiplicities, relative stabilities, and energetics of neutral and anionic Vn(Bz)m (n51 – 3, m51 – 4, with n ,m) complexes. The calculated results show that the Vn(benzene)m complexes clearly prefer sandwich structures to rice-ball structures. The ground-state spin multiplicities of the Vn(benzene)n11 complexes increased linearly with the size of the system (i.e., n). In the anionic complexes, the V(benzene)2 complex is found to be unstable against the autodetachment of the extra electron. The energy difference between adiabatic and …
Periodic Table Of 3d-Metal Dimers And Their Ions, G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauchlicher Jr., H. Partridge Iii
Periodic Table Of 3d-Metal Dimers And Their Ions, G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauchlicher Jr., H. Partridge Iii
Physics Publications
The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (re,ωe,Do) are in fair agreement with experiment. The ground-state spin multiplicities of all …
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. …