【摘要】 采用分子模拟法,以金核外层吸附了不对称硫醚链的含金纳米粒子为研究对象,以次序参数为依据,对不同条件下的硫醚链及苯环间的相关性进行了探讨,确定了较为合理的相关性判据.以此判据为依据,并通过金核的径向分布函数的分析,考察了纳米粒子的结构随温度变化的情况,得出了含金纳米粒子的热稳定性较高的结论.更多还原

【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.更多还原