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Two-to-three dimensional transition in neutral gold clusters: the crucial role of van der Waals interactions and temperature

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Academic year: 2021

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FIG. S1. Many-body dispersion energy per atom (E vdW /n) vs. gold cluster total energy obtained from replica-exchange ab initio  molecular dynamics for Au 10  (top) and Au 11  (bottom)
FIG. S2. Bond coordination histograms of the most stable planar and nonplanar Au 8  isomers
FIG. S3. Free-energy surfaces of Au 5  at 100 K (left) and 300 K (right). The dominant isomer 5-A (trapezoid, C 2
FIG. S4. Free-energy surfaces of Au 6  at 100 K (left) and 300 K (right). The dominant isomer 6-A (triangle, D 3h ) and second  most stable isomer 6-B (capped pentagon, C 5v ) have their Boltzmann probabilities Ρ(T) specified at each temperature, as well
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