Fig. 2: Illustration of silver nanoparticles covered by a shell of chemisorbed methanethiol molecules (model contaminants) at similar coverages on different structures, according to density functional theory (DFT) optimisations.
From: Influence of air exposure on structural isomers of silver nanoparticles
a Regular icosahedron Ag147ico (Icosahedral symmetry, diameter Ø = 1.66 nm, θ = 0.35 ML, 32 contaminant molecules), b Strongly irregular truncated octahedron Ag147sito (Face-centred cubic, C1 symmetry, Ø = 1.70 nm, θ = 0.33 ML, 32 contaminant molecules) and c Regular truncated octahedron Ag201rto (Face-centred cubic, Oh symmetry, Ø = 1.80 nm, θ = 0.36 ML, 44 contaminants). Adsorption energies Γcoads, are expressed in J m−2. The colour labels for atoms are silver in green, sulphur in yellow, carbon in grey and hydrogen in white. In the silver nanoparticles, the vertices are represented by balls, whereas the bonds between silver atoms belonging to facets and edges are depicted by joint sticks. ML means monolayer.
