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

Mikail Aslan; Roy L. Johnston

doi:10.1140/epjb/e2018-90004-2

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

Mikail Aslan, Roy L. Johnston^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

147 Downloads (Pure)

Abstract

Anionic CoPt-ethynyl metal-organic clusters have been investigated comprehensively. The lowest energetic of anionic Co_nPt_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.

Original language	English
Article number	120
Number of pages	9
Journal	European Physical Journal B
Volume	91
Issue number	6
Early online date	18 Jun 2018
DOIs	https://doi.org/10.1140/epjb/e2018-90004-2
Publication status	Published - Jun 2018

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1140/epjb/e2018-90004-2Licence: Creative Commons: Attribution (CC BY)

Aslan_Anionic_European_Physical_Journal_B
Aslan, M. & Johnston, R.L. Eur. Phys. J. B (2018) 91: 120; © The Author(s) 2018; https://doi.org/10.1140/epjb/e2018-90004-2. Checked 02/07/2018.
Final published version, 14.8 MBLicence: Creative Commons: Attribution (CC BY)

Cite this

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abstract = "Anionic CoPt-ethynyl metal-organic clusters have been investigated comprehensively. The lowest energetic of anionic ConPtm(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.",

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AB - Anionic CoPt-ethynyl metal-organic clusters have been investigated comprehensively. The lowest energetic of anionic ConPtm(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.

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