含银纳米粒子中不对称硫醚链相关性的探讨

Discussion of correlations between the asymmetric thioether chains in a Ag-con-tained nanoparticle

纳米银簇外层包裹有机链形成的纳米粒子可以用于组装成纳米电子器件。纳米粒子冠中链间电子传输的可能性与链及苯环间的相关性有关。本文以87个银原子核外层吸附了22根不对称硫醚链的含银纳米粒子为研究对象,利用分子动力学模拟得到一定温度下的轨迹数据。由此出发.以次序参数为依据,对不同条件下的链及苯环间相关性进行了探讨。通过对采用不同临界次序参数下链及苯环间相关性的分析,确定了较为合理的相关性判据。同时,本文还考察了升高温度对链及苯环间的相关性的影响。

The nanoparticle of a silver cluster packed around by some organic chains can be used as several nano-electronic devices. The probability of electron transfer between the chains is related to the correlations between the phenyl rings. In this work, molecular dynamics simulation was performed to investigate a nanoparticle of a silver core （87 atoms） adsorbed by twenty two asymmetric thioether chains. Correlations of the chains and the phenyl rings were discussed at different conditions using order parameters as criterion. By analyzing the correlations under different order parameter criterions, a more rational criterion had been determined. In additional, the influences of higher temperatures on the correlations were also discussed in this paper.