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Structures And Photoelectron Spectroscopy Of Cu-N(Bo2)(M) - (N, M=1, 2) Clusters: Observation Of Hyperhalogen Behavior, Yuan Feng, Hong-Guang Xu, Weijun Zheng, Hongmin Zhao, Anil K. Kandalam, Puru Jena
Structures And Photoelectron Spectroscopy Of Cu-N(Bo2)(M) - (N, M=1, 2) Clusters: Observation Of Hyperhalogen Behavior, Yuan Feng, Hong-Guang Xu, Weijun Zheng, Hongmin Zhao, Anil K. Kandalam, Puru Jena
Physics Publications
The electronic structures of CuBO2 −, Cu(BO2)2 −, Cu2(BO2)−, and Cu2(BO2)2 − clusters were investigated using photoelectron spectroscopy. The measured vertical and adiabatic detachment energies of these clusters revealed unusual properties of Cu(BO2)2 cluster. With an electron affinity of 5.07 eV which is larger than that of its BO2 superhalogen (4.46 eV) building-block, Cu(BO2)2 can be classified as a hyperhalogen. Density functional theory based calculations were carried out to identify the ground stategeometries and study the …
Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang
Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang
Physics Publications
A single Au atom has been shown to behave like H in its bonding to Si in several mono- and disilicon gold clusters. In the current work, we investigate the Au∕H analogy in trisilicon gold clusters, Si3Au+∕0∕−3. Photoelectron spectroscopy and density functional calculations are combined to examine the geometric and electronic structure of Si3Au−3. We find that there are three isomers competing for the ground state of Si3Au−3 as is the case for Si3H−3. Extensive structural searches show that the potential energy surfaces of the trisilicon gold clusters (Si3Au−3, Si3Au3, and Si3Au+3) are similar to those of the corresponding silicon …
Formation And Properties Of Halogenated Aluminum Clusters, D. E. Bergeron, A. W. Castleman Jr., T. Morisato, S. N. Khanna
Formation And Properties Of Halogenated Aluminum Clusters, D. E. Bergeron, A. W. Castleman Jr., T. Morisato, S. N. Khanna
Physics Publications
The fast-flow tube reaction apparatus was employed to study the halogenation of aluminum clusters. For reactions with HX (X=Cl, Br, and I), acid-etching pathways are evident, and we present findings for several reactions, whereby AlnX− generation is energetically favorable. Tandem reaction experiments allowed us to establish that for AlnCl−, AlnI−, and AlnI−2, species with n=6, 7, and 15 are particularly resistant to attack by oxygen. Further, trends in reactivity suggest that, in general, iodine incorporation leaves the aluminum clusters’ electronic properties largely unperturbed. Ab initio calculations were performed to better interpret reaction mechanisms and elucidate the characteristics of the products. …
Magnetic Properties Of Al, V, Mn, And Ru Impurities In Fe–Co Alloys, B. V. Reddy, S. C. Deevi, S. N. Khanna
Magnetic Properties Of Al, V, Mn, And Ru Impurities In Fe–Co Alloys, B. V. Reddy, S. C. Deevi, S. N. Khanna
Physics Publications
Theoretical studies on the magnetic properties of impurities in Fe–Co alloys have been carried out using a molecular-orbital approach within a gradient corrected density functional formalism. The defected alloy is modeled by a large cluster and the calculations on the ordered alloy are used to show that a cluster containing 67 atoms can provide quantitative information on the local magnetic moment. It is found that although bulk Al, V, and Ru are nonmagnetic, all the impurities carry finite moments. While Al and V impurities couple antiferromagnetically, Ru impurities couple ferromagnetically to the host sites. It is shown that the observed …
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.