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Virginia Commonwealth University
COLLISION-INDUCED DISSOCIATION; TRANSITION-METAL CLUSTERS; SMALL CHROMIUM CLUSTERS; SMALL VANADIUM CLUSTERS; PHOTOELECTRON-SPECTROSCOPY; MAGNETIC-PROPERTIES; NICKEL CLUSTERS; BOND-ENERGIES; IONIZATION-POTENTIALS; COPPER CLUSTERS
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Full-Text Articles in Physical Sciences and Mathematics
An All-Electron Density Functional Theory Study Of The Structure And Properties Of The Neutral And Singly Charged M-12 And M-13 Clusters: M = Sc-Zn, G. L. Gutsev, C. W. Weatherford, K. G. Belay, B. R. Ramachandran, P. Jena
An All-Electron Density Functional Theory Study Of The Structure And Properties Of The Neutral And Singly Charged M-12 And M-13 Clusters: M = Sc-Zn, G. L. Gutsev, C. W. Weatherford, K. G. Belay, B. R. Ramachandran, P. Jena
Physics Publications
The electronic and geometrical structures of the M 12 and M 13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni 13, Cu 13, Zn 12, and Zn 13 are found to be different from the geometries of the corresponding neutral parents. The computed …