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Anionic CoPt-ethynyl metal-organic clusters have been investigated comprehensively. The lowest energetic of anionic Co n Pt m (ethynyl) clusters have been generally found as 3D structure but with low symmetrical point groups. Our results indicate that the most preferred dissociation channel of the studied clusters is Co atom ejection and the favorable dissociation channel is independent of cluster size. The anionic Pt5C2H cluster shows the highest chemical stability according to the HOMO-LUMO Gap analysis. The C2H generally prefers to bind on a bridge site with a few exceptions. The Co4−5 nanoparticles have a lengthening effect on the C≡C bond of the ethynyl molecule, which may be valuable for C≡C bond activation. In addition, the lowest and the highest vibrational frequencies are reported to guide further experimental studies.

Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study