Stabilities and structures of gas phase MgO clusters

Abstract

Gas phase (MgO)+n and (MgO)nMg+ clusters (n≤90) were produced in a gas aggregation source and studied by using laser-ionization time-of-flight mass spectrometry. The abundance maxima observed in the mass spectra indicate that the clusters form compact cubic structures similar to pieces of the MgO crystal lattice. The abundance maxima of the metal-rich clusters show an interesting dependence on the ionization wavelength that appears to be due to different fragmentation pathways for the cluster ions and neutrals, and may be indicative of excess electron behavior analogous to that observed in solid state color centers. Calculations of cluster structures and stabilities made with an ionic model were useful in obtaining qualitative information about the primary fragmentation channels and cluster electronic properties, but also indicate that covalent bonding interactions must be included to obtain quantitatively accurate results.