采用反应力场的石墨烯上金纳米颗粒聚集行为：一项分子动力学研究
Gold Nanoparticles Aggregation on Graphene Using Reactive Force Field: A Molecular Dynamic Study
AI总结：
本研究采用ReaxFF分子动力学模拟，探究不同尺寸金纳米颗粒在石墨烯上的温度依赖聚集行为，明确了尺寸、温度对聚集及形貌的影响，证实接触石墨烯的金原子数是电荷转移的核心驱动因素。
摘要：
我们利用Reax Force Field（ReaxFF，反应力场）开展分子动力学模拟，研究了不同尺寸的AuNPs（金纳米颗粒）在石墨烯上的聚集行为随温度的变化规律。此外，还分析了此类聚集对AuNPs形貌以及AuNP-石墨烯杂化结构电荷转移行为的影响。通过质心距离计算，证实了AuNPs在石墨烯上会发生聚集。模拟结果表明，AuNPs的尺寸和温度对其在石墨烯上的聚集行为有显著影响。应变计算显示，聚集会导致AuNPs的形状发生改变，在本研究涉及的所有温度下，石墨烯上尺寸更小的AuNPs比大尺寸AuNPs的形状变化更明显。电荷转移计算表明，与小尺寸AuNPs-石墨烯复合材料相比，大尺寸AuNPs-石墨烯复合材料的电荷转移量级更高。电荷转移的变化趋势与直接接触石墨烯的Au原子数量的变化趋势一致。因此，我们的研究结果得出结论：聚集过程中直接与石墨烯接触的Au原子数量是促进AuNPs与石墨烯之间电荷转移的主要因素。
英文摘要：
We examine the aggregation behavior of AuNPs of different sizes on graphene as function of temperature using molecular dynamic simulations with Reax Force Field (ReaxFF). In addition, the consequences of such aggregation on the morphology of AuNPs and the charge transfer behavior of AuNP-Graphene hybrid structure are analyzed. The aggregation of AuNPs on graphene is confirmed from the center of mass distance calculation. The simulation results indicate that the size of AuNPs and temperature significantly affect the aggregation behavior of AuNPs on graphene. The strain calculation showed that shape of AuNPs changes due to the aggregation and the smaller size AuNPs on graphene exhibit more shape changes than larger AuNPs at all the temperatures studies in this work. The charge transfer calculation reveals that, the magnitude of charge transfer is higher for larger AuNPs-graphene composite when compared with smaller AuNPs-graphene composite. The charge transfer trend and the trends seen in the number of Au atoms directly in touch with graphene are identical. Hence, our results conclude that, quantity of Au atoms directly in contact with graphene during aggregation is primarily facilitates charge transfer between AuNPs and graphene.
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