- Contains all global minimum structures obtained from PBE and PBE0 calculations
- Gas phase PBE and PBE0 energies (in hartree) can also be found on the comment line of xyz files
Gas phase cell: 20 Å x 20 Å x 20 Å
Surface-dopsited supercell: 14.76 Å x 14.76 Å x 20 Å, 90, 90, 120
Gas phase strucutres: Pt, Pt2, Pt3, Pt4, Pt5, Pt6, PtO, Pt2O, Pt3O, Pt4O, Pt5O, Pt6O, PtOH, Pt2OH, Pt3OH, Pt4OH, Pt5OH, Pt6OH, PtOOH, Pt2OOH, Pt3OOH, Pt4OOH, Pt5OOH, Pt6OOH, PtO2, Pt2O2, Pt3O2, Pt4O2, Pt5O2, Pt6O2, Pt(OH)2, Pt2(OH)2, Pt3(OH)2, Pt4(OH)2, Pt5(OH)2, Pt6(OH)2, Pt(OOH)2, Pt2(OOH)2, Pt3(OOH)2, Pt4(OOH)2, Pt5(OOH)2, Pt6(OOH)2
Graphene-deposited structures: Pt5/C72, Pt5O/C72, Pt5OH/C72, Pt5OOH/C72, Pt5O2/C72, Pt5(OH)2/C72, Pt5(OOH)2/C72
Publication: Zandkarimi, B.; Alexandrova, A. N. "Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis." J. Phys. Chem. Lett. 2019, 10, 460–467. https://doi.org/10.1021/acs.jpclett.8b03680