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Molecular-Dynamics Simulation of the Initial Period of Cluster Deposition

机译:团簇沉积初期的分子动力学模拟

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The initial periods of deposition process of metal clusters in the soft-landing regime are investigated by the molecular-dynamics simulation. The embedded-atom method potential is adopted for calculation of the interaction between metallic atoms. The predictor-corrector method for second-order differential equations is employed for integration of the equations of motion. A simulation begins with equilibration of clusters and a substrate at a specified temperature. The lowest atomic layer in the substrate is fixed and the next few atomic layers are set to be velocity-scaling layers during the deposition process. The periodic boundary conditions are imposed in the horizontal directions. A single cluster with no velocity is deposited on the substrate. The simulations are performed at different temperatures of the clusters and substrate and for different sizes of clusters. How the morphological transition of the deposited nanostructures is affected by these parameters is discussed.
机译:通过分子动力学模拟研究了金属团簇在软着陆过程中的初始沉积阶段。采用嵌入原子法势能来计算金属原子之间的相互作用。二阶微分方程的预测器-校正器方法用于运动方程的积分。模拟从在指定温度下平衡簇和底物开始。衬底中最低的原子层是固定的,接下来的几层原子层在沉积过程中被设置为速度缩放层。周期性边界条件是沿水平方向施加的。没有速度的单个簇被沉积在基板上。在簇和衬底的不同温度以及簇的不同尺寸下进行模拟。讨论了沉积的纳米结构的形态转变如何受到这些参数的影响。

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