Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclusters

Structural, electronic, and Raman scattering properties of strontium oxide nanoclusters are assessed through density functional theory. Binding energy and second-order energy calculations clearly show the role played by the geometry on the relative stability of the (SrO)(n) clusters, revealing that by deviating from cuboid shape these systems tend to become less stable and therefore more reactive, leading to a higher electron affinity and lower ionization potential. Size and shape effects observed in Raman scattering indicate that it might be feasible to discriminate between one and two-dimensional grown clusters. Additionally, signatures of clusters possessing rings in the structure are also identified in Raman spectra. The results thus suggest that Raman spectroscopy could be an interesting alternative experimental technique to better characterize small nanoclusters.

Automated summary

The study using density functional theory reveals that the stability of strontium oxide nanoclusters is influenced by the geometry, with deviations from cuboid shape leading to increased reactivity. Raman scattering can differentiate between one and two-dimensional clusters and identify clusters with ring structures. The findings suggest that Raman spectroscopy is a promising experimental technique for characterizing small nanoclusters.