Structures and stabilities of CaO and MgO clusters and cluster ions: an alternative interpretation of the experimental mass spectra

Article Abstract:

The structures and relative stabilities of doubly charged nonstoichiometric (Ca))(sub n)Ca(sub 2+) (n= 1-2) cluster ions and of neutral stoichiometris (MgO)(sub n) and (CaO)(sub n) (n3, 6, 9, 12, 15, 18) clusters are studied through ab initio perturbed ion plus polarization calculations. This study revealed interesting structural differences between MgO and CaO, similar to those found in the case of alkali metal halides.

Lime, Lime Manufacturing, Magnesium Oxide, Metal halides, Calcium oxides

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First-principles structures and stabilities of [Al.sub.N.sup.+] (N = 46-62) clusters

Article Abstract:

Plausible candidates for the global minimum structures of [Al.sub.N.sup.+] (N = 46-62) cluster ions, determined by pseudopotential density functional theory static calculations under the spin-polarized generalized gradient approximation is presented. The calculations have provided a first important step toward the rationalization of some calorimetric experiments on the meltinglike transition of [Al.sub.N.sup.+].

Aluminum Compounds, Analysis, Density functionals, Density functional theory, Calorimetry, Properties, Structure

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Thermal properties of impurity-doped clusters: Orbital-free molecular dynamics simulations of the meltinglike transition in Li1Na54 and Cs1Na54

Article Abstract:

An efficient orbital-free molecular dynamics (OFMD) method is employed to investigate the melting like transition in Li1Na54 and Cs1Na54 clusters. The results indicated that both clusters melt in several steps, each one related to the activation of diffusive motion in selected groups of atoms.

Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Cesium, Lithium Compounds, Molecular dynamics

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