Fig. 2: Melting temperatures of Au NPs of different sizes.
From: Data-driven simulation and characterisation of gold nanoparticle melting
Average \({T}_{{{{{{{{\rm{melt}}}}}}}}}^{{{{{{{{\rm{NP}}}}}}}}}\) as a function of NP’s reciprocal radius computed for MD simulations employing the LDA-trained (blue triangles), rPBE-trained (orange triangles) and hybrid (green triangles) ML-FFs. Experimental data for size-selected Au NPs supported on carbon (pink squares) and spherical Au NPs (purple diamonds) are taken from Foster et al.38 and Duan et al.39, respectively. Grey pentagons refer to the \({T}_{{{{{{{{\rm{melt}}}}}}}}}^{{{{{{{{\rm{NP}}}}}}}}}\) estimates from TB-SMA iterative MD melting simulations from Delgado-Callico et al.13. Error bars indicate the standard deviation of the melting temperature estimations, and of the NP sizes for experimental data taken from Foster et al.38 (pink squares).
