Fig. 4: Surface phase change temperatures of Au NPs of different sizes.
From: Data-driven simulation and characterisation of gold nanoparticle melting
\({T}_{{{{{{{{\rm{melt}}}}}}}}}^{{{{{{{{\rm{surf.}}}}}}}}}\) (downward triangles) and \({T}_{{{{{{{{\rm{melt}}}}}}}}}^{{{{{{{{\rm{NP}}}}}}}}}\) (upward triangles) as a function of NPs' reciprocal radius, for MD simulations carried out using the LDA ML-FF (a), rPBE ML-FF (b), and hybrid ML-FF (c). Experimental estimates of \({T}_{{{{{{{{\rm{melt}}}}}}}}}^{{{{{{{{\rm{surf.}}}}}}}}}\) from high-resolution TEM measurements are taken from Foster et al.38, and are shown as pink circles. Error bars indicate the standard deviation of the melting temperatures and of the NP sizes for experimental data taken from Foster et al.38 (pink circles).
