Solvent effects on geometrical structures and electronic properties of metal Au, Ag, and Cu nanoparticles of different sizes.

Study of the geometrical structures and electronic properties of metal nanoparticles is a very interesting topic. In this work we studied the effects of cyclohexane, benzene, ethanol, and water on bond lengths, Mulliken charge distributions, binding energy (BE), energy gap between highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) (Δ(HL)), ionization potential (IP) and electron affinity (EA) of Au20, Ag20, Cu20, Au38, Ag38, and Cu38 nanoparticles by using density functional theory (DFT). The results indicated that the properties of the solvents influence the geometrical structures and electronic properties of the metallic nanoparticles considerably, and the solvent effect depends on the properties of the solvents, the size of the metal particles, and the category of the metals. Generally, the properties of smaller particles are more sensitive to the change of the solvents, and the polar solvents have larger effect on the properties.