Hafnium oxide and zirconium oxide atomic layer deposition: Initial precursor and potential side-reaction product pathways with H/Si(100)-2x1

Article Abstract:

Hybrid density functional calculations are carried out using cluster models of the H/Si()-2X1 surface to investigate the mechanistic details of the initial surface reactions occurring in the atomic layer deposition (ALD) of hafnium and zirconium oxides. A comparison of the results obtained for the initial surface reactions for the methylated and chlorinated ALD metal precursors reveals a marked difference in relative energetics.

Density functionals, Density functional theory, Zirconium oxide

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A computational study of ligand interactions with hafnium and zirconium metal complexes in the liquid-liquid extraction process

Article Abstract:

A computational study of ligand interactions with hafnium (Hf) and zirconium (Zr) metal complexes that occur in the liquid-liquid extraction of these metals from their aqueous solutions is presented. A conclusion was drawn that primary interaction energies are sufficient to significantly discriminate Hf and Zr complexes and thus can be used to explain Hf and Zr separation.

Zirconium, Ligand binding (Biochemistry), Chemical reactions

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[Be.sup.2} hydration in concentrated aqueous solutions of Be[Cl.sub.2]

Article Abstract:

Detailed structural study of [Be.sup.2} ion is carried out using neutron diffraction of concentrated solutions of beryllium chloride at three different concentrations. The results from all three solutions suggest that the [Be.sup.2} ion has a well-defined 4-fold coordinated shell dominated by oxygen atoms.

Beryllium

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