Ligand-mediated ring →cube transformation in a catalytic subnanocluster: Co4O4(MeCN)n with n = 1-6

Sijie Luo, Collin J. Dibble, Michael A. Duncan, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


We studied the Co4O4 subnanocluster and its MeCN-coated species using density functional theory, and we found that the Co4O4 core presents distinctive structures in bare and ligand-coated species. We propose a possible ligand-mediated ring → cube transformation mechanism during the ligand-coating process of the Co 4O4 core due to the stronger binding energies of the MeCN ligands to the 3D distorted cube structure than to the 2D ring and ladder structures; theory indicates that three ligands are sufficient to stabilize the cube structure. Both ring and cube structures are ferromagnetic. Our finding is potentially useful for understanding the catalysis mechanism of Co 4O4 species, which have important applications in solar energy conversion and water splitting; these catalysis reactions usually involve frequent addition and subtraction of various ligands and thus possibly involve core rearrangement processes similar to our findings.

Original languageEnglish (US)
Pages (from-to)2528-2532
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number15
StatePublished - Aug 7 2014


  • catalysis
  • cluster structure
  • magnetism
  • metal oxides
  • nanoparticles


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