Fig. 4: Cluster-based free energy profiles associated with (Cu2+)2 (OH−)2 (H2O)p. | Communications Chemistry

Fig. 4: Cluster-based free energy profiles associated with (Cu2+)2 (OH−)2 (H2O)p.

From: Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces

Fig. 4

Red circles denote cluster dimerization free energies (\(\Delta {G}_{{{{{{\rm{dimer}}}}}}}^{(g)}\)) associated with structures A–D, where p = 4, 5, 6, and 8; implicit PCM solvent is also applied. D is taken from a snapshot of AIMD simulations and further optimized. B’ (blue circle) also has p = 5; but one of the H2O is coordinated to OH− and neither of the Cu atoms. Green diamonds have configurations similar to those for red circles, but PCM is not used. Dashed lines are guides to the eye.

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