Fig. 6: Top–down analysis of AEs in the Dh348 NP.
From: Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles
a Snapshots of the ideal Dh348 (0 K) and at 300 K, 400 K, and 500 K. Atoms within the NPs are colored based on the AEs dictionary. 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 Dh348 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.
