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    Modeling the Shape and Stability of Co Nanoparticles as a Function of Size and Support Interactions through DFT Calculations and Monte Carlo Simulations by Enrico Sireci (12127349)

    Published 2025
    “…We make use of a lattice model where the energy of Co atoms is estimated based on their first-shell coordination number (CN), an approach that was validated via DFT calculations. We report a marked increase in step and kink sites at the expense of terraces with increasing particle size, which we linked to the experimentally observed increase in turnover frequency (TOF). …”
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