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Full-Text Articles in Physical Sciences and Mathematics
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 …
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 …