Freezing and Melting of Silver Nanoparticles on Silica Substrate Using a Simple Interatomic Potential for Ag-SiO2 Interaction on the Basis of ab Initio Calculations and Experimental Data

We have devised a Ag–SiO2 potential for Monte Carlo and molecular dynamics studies of systems comprising silver nanoparticles in contact with silica surfaces. The potential is determined based on density functional theory (DFT) calculations on β-cristobalite, a silica crystal, as well as theoretical and experimental data on α-quartz and amorphous silica found in literature. The interactions between Ag and silica species are fitted with the simple Lennard-Jones (12, 6) potential with parameters σAg–O = 0.278 nm, σAg–Si = 0.329 nm, eAg–O = 0.012 eV, and eAg–Si = 0.002 eV. The nature of the substrate is taken into account at a phenomenological level as an extra multiplicative factor η for the total interaction between silver and silica: for α-quartz ηquartz = 1, for hydroxylated β-cristobalite ηcrist = 5.0, and for amorphous silica ηamorph = 2.5. This potential is thought to be useful to investigate the effect of the silica support on the structure and morphology of deposited silver nanoparticles. As an exam...