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Full-Text Articles in Physics
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 …
Ground State Structures And Photoelectron Spectroscopy Of [Co-M(Coronene)](-) Complexes, Anil K. Kandalam, Boggavarapu Kiran, Puru Jena, Xiang Li, Andrej Grubisic, Kit H. Bowen
Ground State Structures And Photoelectron Spectroscopy Of [Co-M(Coronene)](-) Complexes, Anil K. Kandalam, Boggavarapu Kiran, Puru Jena, Xiang Li, Andrej Grubisic, Kit H. Bowen
Physics Publications
A synergistic approach involving theory and experiment has been used to study the structure and properties of neutral and negatively charged cobalt-coronene [Com(coronene)] complexes. The calculations are based on density functional theory with generalized gradient approximation for exchange and correlation potential, while the experiments are carried out using photoelectron spectroscopy of mass selected anions. The authors show that the geometries of neutral and anionic Co(coronene) and Co2(coronene) are different from those of the corresponding iron-coronene complexes and that both the Co atom and the dimer prefer to occupy η2-bridge binding sites. However, the magnetic coupling between the Co atoms remains …
Atomic Structure, Binding Energy, And Magnetic Properties Of Iron Atoms Supported On A Polyaromatic Hydrocarbon, L. Senapati, S. K. Nayak, B. K. Rao, P. Jena
Atomic Structure, Binding Energy, And Magnetic Properties Of Iron Atoms Supported On A Polyaromatic Hydrocarbon, L. Senapati, S. K. Nayak, B. K. Rao, P. Jena
Physics Publications
The atomic structure, energetics, and properties of gas-phase cluster complexes containing coronene (C24H12) molecule and up to two iron atoms are studied for the first time using density functional theory and generalized gradient approximation for exchange and correlation. The geometries of the neutral and cationic iron–coronene complexes are optimized without symmetry constraint and by examining the possibility that iron atoms could occupy various sites via individual π or bridging interactions. In both neutral and cationic complexes a single Fe atom is found to preferentially occupy the on-top site above the outer ring, while two Fe atoms dimerize and reside on …
Reactivity And Electronic Structure Of Aluminum Clusters: The Aluminum-Nitrogen System, B. D. Leskiw, A. W. Castleman Jr., C. Ashman, S. N. Khanna
Reactivity And Electronic Structure Of Aluminum Clusters: The Aluminum-Nitrogen System, B. D. Leskiw, A. W. Castleman Jr., C. Ashman, S. N. Khanna
Physics Publications
The stability of anionic aluminum–nitrogen clusters has been examined and Al2N−, Al3N−2,Al5N−2, Al6N−3, Al8N−3, and Al9N−2 are found to be particularly stable. Theoreticaldensity functional calculations on neutral and anionic AlnN (n=1–8) clusters were performed and the stability and reaction energetics with oxygen examined. Clusters requiring less than 5.7 eV to remove an electron and an Al atom are shown to be resistant to the reaction with oxygen.
Evolution Of The Electronic Structure And Properties Of Neutral And Charged Aluminum Clusters: A Comprehensive Analysis, B. K. Rao, P. Jena
Evolution Of The Electronic Structure And Properties Of Neutral And Charged Aluminum Clusters: A Comprehensive Analysis, B. K. Rao, P. Jena
Physics Publications
Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the global equilibrium geometries and electronic structure of neutral, cationic, and anionic aluminumclusters containing up to 15 atoms. The total energies of these clusters are then used to study the evolution of their binding energy, relative stability, fragmentation channels, ionization potential, and vertical and adiabatic electron affinities as a function of size. The geometries are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 6 atoms. An interior atom emerges only when clusters contain 11 or more atoms. …