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Passivated & bare gold nanoparticles in ethane

Molecular dynamics simulations of passivated and bare gold nanoparticles immersed in ethane. The effects of temperature and passivation on the radial distribution of the solvent molecules about the centre of mass of the metal core and on the degree of solvation have been investigated.

Illustrative snapshots of the 38-atom core passivated particle depicting the config-urational state of the passivating layer at reduced temperature (Tr) of (A) 0.95, (B) 0.98 and (C) 1.05. The solvent molecules have been omitted for clarity.