Schematic diagram of the cross section of the simulation model, in which periodic boundary conditions are applied in every dimension.
Reduced density with distance from the surface of the Au nanoparticle of different sizes: (a) hydrogen density profile, and (b) oxygen density profile. The insets show the profile from our previous study of nanoparticles of (gray line), (solid line), and (dashed line) nm, and compare with the present results.
Morphologies of water molecules surrounding Au nanoparticle for (a) , (b) , and (c) . The orange, red, and white spheres represent the Au, O, and H atoms, respectively, and the dashed line between oxygen and hydrogen atoms indicates the hydrogen bonding.
The morphology of the Au nanoparticle.
The orientational order parameter of the water molecules in the first water shell at different sizes of Au nanoparticle.
The maximum values of the first water shell, second water shell, and bulk region peaks of oxygen density profile from Fig. 2, compared with our previous result (Ref. 30).
Parameters used in the tight-binding potential for Au.
Parameters used in the F3C water model.
Parameters used in the modified Spohr potential.
Distances between the three-fold hollow sites.
Variation in adsorption constant and average interaction energy at differing Au nanoparticle diameters.
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