Au40 Pd20合金原子团簇惰性气体氛围凝聚动力学行为研究

采用蒙特卡洛方法，结合Tight-binding和Lennard-Jones作用势，对Ar原子氛围中初始随机分布的40个Au原子和20个Pd原子体系的凝聚动力学行为进行了研究．Ar原子氛围对合金团簇的形成过程及其形貌尺寸有重要影响，计算表明：不同的Ar原子氛围得到的Au40 Pd20合金原子团簇凝聚结构形貌不同；在降温退火过程中， Ar原子密度大时，得到的Au40 Pd20合金原子团簇结构更加紧凑，且Au40 Pd20合金团簇凝聚相变温度更高；而恒温退火过程中，则发现较高温度时能得到较为紧凑的合金团簇结构，Ar原子密度越大，系统到达平衡的动力学时间更短．模拟结果能为惰性气体冷凝方法中实现合金团簇结构与形貌可控制备提供参考．

Investigation on condensed dynamical behavior of Au40 Pd20 alloy cluster in inert gas atmosphere

Using the Monte Carlo method combined with tight-binding and Lennard-Jones potential , condensed dynamical behavior of 40 Au atoms and 20 Pd atoms which were distributed with random positions at the begin-ning in inert gas atmosphere has been studied .Calculations show that Ar atoms had a significant effect on the al-loy cluster formation process and morphology size .If the Ar atomic atmosphere is different , Au40 Pd20 alloy clus-ters condensed are of different morphology .In the cooling anneal process , the higher the Ar atomic density is , the more compact the Au 40 Pd20 alloy cluster structure and the higher condensed temperature the Au 40 Pd20 alloy cluster .On the other hand , in the isothermal annealing process , the compact alloy structure can be gained at a higher temperature .It will take less time to reach equilibrium state for the higher Ar atomic density system in the isothermal annealing process .Simulation results supply some good references to realize controllable preparation for the alloy cluster structure and morphology through inert gas condensation method .