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Full-Text Articles in Physics
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 …
Electronic Structure And Properties Of Isoelectronic Magic Clusters: Al13x (X=H,Au,Li,Na,K,Rb,Cs), Yeon Jae Ko, Anisha Shakya, Haopeng Wang, Andrej Grubisic, Weijun Zheng, Matthias Gotz, Gerd Gantefor, Kit H. Bowen, Puru Jena, Boggavarapu Kiran
Electronic Structure And Properties Of Isoelectronic Magic Clusters: Al13x (X=H,Au,Li,Na,K,Rb,Cs), Yeon Jae Ko, Anisha Shakya, Haopeng Wang, Andrej Grubisic, Weijun Zheng, Matthias Gotz, Gerd Gantefor, Kit H. Bowen, Puru Jena, Boggavarapu Kiran
Physics Publications
The equilibrium structure, stability, and electronic properties of the Al13X (X=H,Au,Li,Na,K,Rb,Cs) clusters have been studied using a combination of photoelectron spectroscopy experiment and density functional theory. All these clusters constitute 40 electron systems with 39 electrons contributed by the 13 Al atoms and 1 electron contributed by each of the X (X=H,Au,Li,Na,K,Rb,Cs) atom. A systematic study allows us to investigate whether all electrons contributed by the X atoms are alike and whether the structure, stability, and properties of all the magic clusters are similar. Furthermore, quantitative agreement between the calculated and the measured electron affinities and vertical detachment energies enable …
The Applicability Of Three-Dimensional Aromaticity In Bisnn- Zintl Analogues, Penee A. Clayborne, Ujjwal Gupta, Arthur C. Reber, Joshua J. Melko, Shiv N. Khanna, A. W. Castleman Jr.
The Applicability Of Three-Dimensional Aromaticity In Bisnn- Zintl Analogues, Penee A. Clayborne, Ujjwal Gupta, Arthur C. Reber, Joshua J. Melko, Shiv N. Khanna, A. W. Castleman Jr.
Physics Publications
Three-dimensional aromaticity is shown to play a role in the stability of deltahedral Zintl clusters and here we examine the connection between aromaticity and stability. In order to gain further insight, we have studied Zintl analogs comprised of bismuthdopedtin clusters with photoelectron spectroscopy and theoretical methods. To assign aromaticity, we examine the ring currents induced around the cage by using the nucleus independent chemical shift. In the current study, BiSn4− is a stable cluster and fits aromatic criteria, while BiSn5− is found to fit antiaromatic criteria and has reduced stability. The more stable clusters exhibit an aromatic character which originates …
Superhalogen Properties Of Cufn Clusters, Q. Wang, Q. Sun, P. Jena
Superhalogen Properties Of Cufn Clusters, Q. Wang, Q. Sun, P. Jena
Physics Publications
A first-principles calculation based on gradient corrected density functional theory reveals unusual properties of a Cu atom interacting with F. Up to six F atoms are bound to a single Cu atom with electron affinities steadily rising as successive F atoms are attached, reaching a peak value of 7.2 eV in CuF5. The large energy gaps between the highest occupied and lowest unoccupied molecular orbitals, both in neutral and anionic form, provide further evidence of their stability. These unusual properties brought about by involvement of inner shell 3d-electrons not only allow CuFn to belong to the class of superhalogens but …
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 …
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. …