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Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO) n nanoclusters
Author(s) -
Filho Luciano F.,
Pansini Fernando N. N.,
Souza Fábio A. L.
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26642
Subject(s) - nanoclusters , raman spectroscopy , raman scattering , density functional theory , chemistry , cluster (spacecraft) , electronic structure , spectroscopy , chemical physics , molecular physics , materials science , computational chemistry , nanotechnology , physics , optics , quantum mechanics , computer science , programming language
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.