Theoretical investigation of the excited state evolution of neutral Cr3On and Cr4On clusters through sequential oxidation

Scott G. Sayres, Shaun F. Sutton, Lauren F. Heald

Research output: Contribution to journalArticlepeer-review

Abstract

The geometric and electronic structures of sub-nanometer neutral chromium oxide clusters (Cr3On, n ≤ 9 and Cr4On, n ≤ 12) are computed using density -functional theory. Spin multiplicities and related magnetic moments are found to be large for the Cr3On cluster series, whereas the Cr4On cluster series generally exhibits antiferromagnetic coupling, which reduces the spin states. The excited state properties for each cluster are calculated using time-dependent density-functional theory. Charge-squared population analysis is used to characterize the excited state transitions and reveal trends in behavior through sequential oxidation. The excited state properties of several structural isomers are shown to be similar, despite exhibiting large differences in their structures, magnetic moments, and electronic energies. This suggests that the overall oxidation of the cluster is perhaps the most important feature for predicting excited state behavior. Graphical Abstract: [Figure not available: see fulltext.]

Original languageEnglish (US)
Pages (from-to)4035-4044
Number of pages10
JournalJournal of Materials Research
Volume37
Issue number23
DOIs
StatePublished - Dec 14 2022
Externally publishedYes

Keywords

  • C-squared population analysis
  • Chromium oxide
  • Cluster
  • Excited states
  • Magnetic moment
  • Oxidation
  • TD-DFT

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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