Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 6 of 6
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 …
Negative Ions Of Transition Metal-Halogen Clusters, Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena
Negative Ions Of Transition Metal-Halogen Clusters, Kalpataru Pradhan, Gennady L. Gutsev, Purusottam Jena
Physics Publications
A systematic density functional theory based study of the structure and spectroscopic properties of neutral and negatively chargedMXn clusters formed by a transition metal atom M (M=Sc,Ti,V) and up to seven halogen atoms X (X=F,Cl,Br) has revealed a number of interesting features: (1) Halogen atoms are bound chemically to Sc, Ti, and V for n≤nmax, where the maximal valence nmax equals to 3, 4, and 5 for Sc, Ti, and V, respectively. For n>nmax, two halogen atoms became dimerized in the neutral species, while dimerization begins at n=5, 6, and 7 for negatively charged clusters containing Sc, Ti, and …
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 …
Communications: Chain And Double-Ring Polymeric Structures: Observation Of Alnh3n+1− (N=4–8) And Al4h14, Xiang Li, Andrej Grubisic, Kit H. Bowen, Anil K. Kandalam, Boggavarapu Kiran, Gerd Gantefor, Puru Jena
Communications: Chain And Double-Ring Polymeric Structures: Observation Of Alnh3n+1− (N=4–8) And Al4h14, Xiang Li, Andrej Grubisic, Kit H. Bowen, Anil K. Kandalam, Boggavarapu Kiran, Gerd Gantefor, Puru Jena
Physics Publications
A pulsed arc discharge source was used to prepare gas-phase, aluminum hydride cluster anions, AlnHm−, exhibiting enhanced hydrogen content. The maximum number of hydrogen atoms in AlnHm− species was m=3n+1 for n=5–8, i.e., AlnH3n+1−, and m=3n+2 for n=4, i.e., Al4H14−, as observed in their mass spectra. These are the most hydrogen-rich aluminum hydrides to be observed thus far, transcending the 3:1 hydrogen-to-aluminum ratio in alane. Even more striking, ion intensities for AlnHm− species with m=3n+1 and m=3n+2 hydrogen atoms were significantly higher than those of nearby AlnHm− mass peaks for which m<3n+1, i.e., the ion intensities for AlnH3n+1− and for Al4H14− deviated from the roughly bell-shaped ion intensity patterns seen for most AlnHm−species, in which m ranges from 1 to 3n. Calculations based on density functional theory showed that AlnH3n+1− clusters have chain and/or double-ring polymericstructures.
Al13h−: Hydrogen Atom Site Selectivity And The Shell Model, A. Grubisic, X. Li, S. T. Stokes, K. Vetter, G. F. Ganteför, K. H. Bowen, P. Jena, B. Kiran, R. Burgert, H. Schnöckel
Al13h−: Hydrogen Atom Site Selectivity And The Shell Model, A. Grubisic, X. Li, S. T. Stokes, K. Vetter, G. F. Ganteför, K. H. Bowen, P. Jena, B. Kiran, R. Burgert, H. Schnöckel
Physics Publications
Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H−. Photoelectron spectra revealed that Al13H− has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus …
Energetics And Electronic Structure Of Carbon Doped Aluminum Clusters, B. K. Rao, P. Jena
Energetics And Electronic Structure Of Carbon Doped Aluminum Clusters, B. K. Rao, P. Jena
Physics Publications
The energetics and the electronic structure of AlnC clusters (n=3, 4, 5; 11, 12, 13) have been studied by a global optimization of their geometry without any symmetry constraint. The total energies of these clusters both in neutral and charged states are calculated using an all-electron basis and the generalized gradient approximation to the density functional theory. While Al4C and Al12C clusters share some characteristic features of closed shell structures, namely enhanced stability and low electron affinity compared to their neighboring sizes, their ionization potentials exhibit different behavior. These decrease steadily from Al3C to Al5C while that of Al12C is …