MP2 study on adsorption of hydrated [Na.sup.+] and [Au.sup.+] cations on the Au(111) surface

Article Abstract:

The [Au.sub.18] and [Au.sub.22] cluster models and the MP2 method with a triple-[zeta] valence basis set are used to investigate the interactions of [Na.sup.+] and [Au.sup.+] cations with an Au(111) surface in the presence and absence of water molecules. The counterpoise (CP) correction has not changed the relative absorption energy trends of [Na.sup.+] or [Au.sup.+] ions, but it is found to have an effect on the interaction energy trends of the hydrated cations because of the weak water-surface and water-water interactions.

Potassium & Sodium Compounds, Sodium & Sodium Compounds, Gold Compounds, Adsorption, Sodium compounds, Structure, Hydration (Chemistry)

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Quantum chemical treatment of large nanotubes via use of line group symmetry: Structural preferences of magnesium dichloride nanotubes

Article Abstract:

Quantum chemical methods, made possible by utilization of line group symmetries, are applied for magnesium dichloride nanotubes. The structural preferences of MgCl2 nanotubes are dependent on the tube diameter and the application of the methodology for other nanotubular compounds, including multiwalled nanotubes, is expected to be straightforward.

Science & research, Magnesium Compounds, Research, Quantum chemistry, Nanotubes, Atomic properties

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Structural characteristics of small magnesium dichloride clusters: a systematic theoretical study

Article Abstract:

A systematic screening was carried out on the structures of small (MgCl2)(sub n) clusters in a search for the possible convergence of the clusters to the crystal structure of MgCl2. A technique was developed to generate all the possible isomers of the clusters.

Manganese Compounds, Crystals, Crystal structure

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