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Articles 1 - 4 of 4
Full-Text Articles in Physics
Alkalization Of Aluminum Clusters, B. K. Rao, P. Jena
Alkalization Of Aluminum Clusters, B. K. Rao, P. Jena
Physics Publications
Equilibrium geometries, binding energies, ionization potentials, and electron affinities of neutral and charged Aln clusters (n⩽8) decorated with alkali atoms such as Li and K have been calculated using molecular orbital theory based on density functional formalism and generalized gradient approximation. While the electron affinities and the ionization potentials depend on size, no clear signatures of shell closings are found in this size range. Similar studies on Al5Xm (X=Li, K, 1⩽m⩽4) also fail to provide any indication consistent with shell closings. On the other hand, the ionization potentials and electron affinities of aluminum clusters decrease with the addition of alkali …
Theoretical Calculations Of Magnetic Order And Anisotropy Energies In Molecular Magnets, M. R. Pederson, D. V. Porezag, J. Kortus, S. N. Khanna
Theoretical Calculations Of Magnetic Order And Anisotropy Energies In Molecular Magnets, M. R. Pederson, D. V. Porezag, J. Kortus, S. N. Khanna
Physics Publications
We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn12O12 free cluster and the Mn12O12(RCOO)16(H2O)4 molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn12O12cluster relaxes to an antiferromagneticcluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H2O groups, as it is in the molecular crystal, we find that the ferrimagnetic ordering and geometrical and magnetic structure observed in the experiments is restored. Local Mn moments for the free and ligandated molecular magnets are presented and …
Magnetic Coupling In Neutral And Charged Cr-2, Mn-2, And Crmn Dimers, N. Desmarais, F. A. Reuse, S. N. Khanna
Magnetic Coupling In Neutral And Charged Cr-2, Mn-2, And Crmn Dimers, N. Desmarais, F. A. Reuse, S. N. Khanna
Physics Publications
Theoreticalab initio studies of neutral, cationic and anionic Cr2, Mn2, and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons. It is shown that while Cr2 and Cr−2 have antiferromagnetically coupled atomic spins, Cr+2 has a ferromagneticground state closely followed by an antiferromagnetic state. On the other hand, all Mn2 dimers are ferromagnetic, irrespective of the charge. The neutral CrMn is ferrimagnetic while the charged CrMn are antiferromagnetic. In all cases, the charged dimers are found to be more stable than the neutral ones. The results are compared with available …
Experimental And Theoretical Study Of The Photoelectron Spectra Of Mnox-(X=1-3) Clusters, Gennady L. Gutsev, B. K. Rao, P. Jena, Xi Li, Lai-Sheng Wang
Experimental And Theoretical Study Of The Photoelectron Spectra Of Mnox-(X=1-3) Clusters, Gennady L. Gutsev, B. K. Rao, P. Jena, Xi Li, Lai-Sheng Wang
Physics Publications
We report a combined experimental and theoretical investigation of MnO−x and MnOx(x=1–3) clusters. Theoretically, geometrical configurations of various isomers of the clusters were optimized and vertical detachment energies for the anions were evaluated. The ground state of MnO− was predicted to be 5Σ+, followed by an excited state (7Σ+) 0.14 eV higher in energy. The ground state of MnO−2 is 5B2, with a 3B1 isomer 0.15 eV higher. MnO−3 is predicted to be a singlet D3h cluster. Vibrationally resolved photoelectron spectra of MnO−x were measured at several photon energies and under various experimental conditions, and were interpreted based on the …