Abstract: The nanoparticles of gold cores adsorbing asymmetric thioether chains on their surfaces were studied by molecular dynamics simulations. By analyzing correlations of the chains and phenyl rings in the nanoparticles under different order and distance parameters, the most reasonable correlation criterion was finally put forward. The changes of some structural properties such as radial distribution functions of the gold atoms, the sizes of the gold cores as well as the correlations between the chains and/or phenyl rings with the temperatures were investigated for four systems. Melting points of the gold cores were obtained according to the obvious changes or jumps of these properties, and the results were in good accord with each other. Higher melting points indicate that the passirated Au-containing nanoparticles have higher thermal stabilities than unpacked gold clusters. However, the correlations would reduce to a low degree when the temperature is too high, and this would decrease the practicability of using these nanoparticles as nano-electronic devices.

Key words: Gold, Nanoparticle, Correlations, Radical distribution function, Thermal stability