Fig. 7: Top–down analysis of AEs in the To309 NP.
From: Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles
a Snapshots of the ideal To309 (0 K) and at 300 K, 400 K, and 500 K. Atoms within the NPs are colored based on the AEs dictionary (the pie charts indicate in magenta the percentage of atoms on the NP surface that does not belong to environments native to ideal truncated-octahedral or cuboctahedral NPs. b Histogram counting the average number of atoms in each AE during the last 1 μs of MD simulation at 300 K, 400 K, 500 K (second-left to right columns for each AE). Standard deviations as vertical black lines. c Normalized transition matrices reporting the probabilities for atoms in the To309 NP to remain in a given AE (pii) or to exchange into another one (pi→j) in the time interval of dt = 1 ns at the various temperatures. d The chord diagrams show the dynamic interconnections between all AEs detected in the NP at different temperatures.
