Using Monte Carlo simulations (MCS) in combination with an analytical model for the metal-metal interaction with the parameters based on density functional theory (DFT), Zhu, Qi, Yuan, and Gao predicted… Click to show full abstract
Using Monte Carlo simulations (MCS) in combination with an analytical model for the metal-metal interaction with the parameters based on density functional theory (DFT), Zhu, Qi, Yuan, and Gao predicted that the Ostwald ripening of Au nanoparticles on TiO2 occurs primarily via the detachment and attachment of Au dimers. I show that this and some other predictions are not properly validated because the parameters employed in the analytical model in order to describe the Au-Au interaction are in fact inconsistent both with DFT and experimental thermodynamical data.
               
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